Calcitriol
PubChem CID: 5280453
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| Compound Synonyms | calcitriol, Rocaltrol, 32222-06-3, Calcijex, 1alpha,25-Dihydroxyvitamin D3, Topitriol, Silkis, 1alpha,25-Dihydroxycholecalciferol, Soltriol, Vectical, 1,25-DHCC, Calcitriolum, 1,25-DIHYDROXYCHOLECALCIFEROL, 1,25-Dihydroxyvitamin D, 1,25-Dihydroxyvitamin D3, 1alpha,25(OH)2D3, 1alpha,25-Dihydroxyvitamin D, 1-alpha,25-Dihydroxyvitamin D3, Ro 21-5535, Dihydroxyvitamin D3, 1,25-Dihydroxycholecaliferol, CCRIS 5522, Panbonis, HSDB 3482, Calcitriolum [INN-Latin], UNII-FXC9231JVH, EINECS 250-963-8, FXC9231JVH, 1a,25-Dihydroxyvitamin D3, DN-101, 1,25-dihydroxy vitamin D3, 1,25 Dihydroxycholecalciferol, Ro 215535, CHEBI:17823, (1S,3R,5Z,7E)-9,10-secocholesta-5,7,10-triene-1,3,25-triol, 1-alpha-25-dihydroxyvitamin D3, MFCD00867079, CHEMBL846, U 49562, Ro-215535, Cholecalciferol, 1-alpha,25-dihydroxy-, Ro-21-5535, DTXSID5022722, vit D, (5Z,7E)-9,10-Secocholesta-5,7,10(19)-triene-1alpha,3beta,25-triol, 9,10-Seco(5Z,7E)-5,7,10(19)-cholestatriene-1alpha,3beta,25-triol, (1alpha,3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol, (5Z,7E)-(1S,3R)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol, 9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, (1alpha,3beta,5Z,7E)-, (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol, (1R,3S,Z)-5-((E)-2-((1R,3aS,7aR)-1-((R)-6-hydroxy-6-methylheptan-2-yl)-7a-methylhexahydro-1H-inden-4(2H)-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol, Calcitriol [USAN:USP:INN:BAN:JAN], 1,25(OH)2D3, DN 101, (1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol, Calcitriolum (INN-Latin), CALCITRIOL (MART.), CALCITRIOL [MART.], CALCITRIOL (USP-RS), CALCITRIOL [USP-RS], Toptriol, 1,25-DIHYDROXYCHOLECALCIFEROL, (1ALPHA)-, 1000873-74-4, CALCITRIOL (EP MONOGRAPH), CALCITRIOL [EP MONOGRAPH], Decostriol, CALCITRIOL (USP MONOGRAPH), CALCITRIOL [USP MONOGRAPH], (1S,3R,5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol, (5Z,7E)-(1S,3R)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol, Calcitriol (USAN:USP:INN:BAN:JAN), 1alpha,25-dihydroxyvitamin D3 / 1alpha,25-dihydroxycholecalciferol / calcitriol, Calcitriol (Rocaltrol), SMR000466393, 1,25 (OH)2 D3, dihydroxy-vitamin D3, 1 alpha,25-Dihydroxyvitamin D3, DTXCID002722, 25-dihydroxycholecalciferol, 1,25 Dihydroxyvitamin D3, calcitriolo, 1,25-(OH)2D3, Asentar, Calcitrol, 1alpha,25-Dihydroxy vitamin D3 Solution in Ethanol, 100ug/mL, D3, 1,25-Dihydroxyvitamin, 1,25-(OH)2-D3, 1a,25-Dihydroxycholecalciferol, 1.alpha.,25-dihydroxycholecalciferol, 9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, (1a,3b,5Z,7E)-, 1 alpha,25 Dihydroxyvitamin D3, Calcitriol, (5Z,7E)-9,10-Secocholesta-5,7,10(19)-triene-1alpha,3beta,25-triol, 9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, (1.alpha.,3.beta.,5Z,7E)-, 1alpha 25-dihydroxycholecalciferol, D3, 1 alpha,25-Dihydroxyvitamin, Rocaltrol (TN), NCGC00161327-04, (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-5-hydroxy-1,5-dimethyl-hexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol, 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL, 1 alpha,25-Dihydroxycholecalciferol, Calcitriol (Standard), Calcitriol 0.25 mcg, 1db1, starbld0021993, CALCITRIOL [MI], 1, 25-(OH)2D3, CALCITRIOL [INN], CALCITRIOL [JAN], Spectrum5_002061, CALCITRIOL [HSDB], CALCITRIOL [USAN], CALCITRIOL [VANDF], SCHEMBL3245, CALCITRIOL [WHO-DD], 1alpha,25(OH)2-D3, BSPBio_001287, Calcitriol (JAN/USP/INN), Calcitriol Capsules 0.5 mcg, MLS000759536, MLS001424122, Calcitriol Capsules 0.25 mcg, BML2-E03, GTPL2779, CALCITRIOL [ORANGE BOOK], BCBcMAP01_000160, CHEBI:93988, A11CC04, Cas Number 32222-06-3, D05AX03, BCPP000304, HMS1361A09, HMS1791A09, HMS1989A09, HMS2051F06, HMS2089N03, HMS2232D18, HMS3402A09, 1 alpha ,25-Dihydroxyvitamin D3, 5-(2-(1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE)-ETHYLIDENE)-4-METHYLENE-CYCLOHEXANE-1,3-DIOL, EX-A4435, 1,25 DIHYDROXY VITAMIN D3, 1a,25-(OH)2D3, BDBM50200182, HY-10002R, LMST03020258, MSK1514-100Y, NSC749776, s1466, 1-alpha,-1,25-Dihydroxyvitamin D3, AKOS015961898, AC-1859, BCP9000474, CCG-101001, CD-2027, CS-0388, DB00136, FC09794, NC00251, NSC-749776, 1,25(OH2)D3, IDI1_033757, 1,25(OH)2D3 & CD4, Calcitriol (1,25-Dihydroxyvitamin D3), Calcitrol 100 microg/mL in Acetonitrile, NCGC00161327-01, (1R,3S,Z)-5-(2-((1R,3aS,7aR,E)-1-((R)-6-hydroxy-6-methylheptan-2-yl)-7a-methyloctahydro-4H-inden-4-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol, 1,25(OH)2-D3, 1.alpha.,25-Dihydroxyvitamin D(sub 3), 1ST1514-100Y, 66772-14-3, CPD000466393, HY-10002, C3078, NS00004734, Vitamin D3-1alpha,25-dihydroxy (Calcitriol), 1,25D3, C01673, D00129, AB00639957-06, AB00639957_07, 1alpha,25-Dihydroxyvitamin D3, >=99% (HPLC), EN300-22411582, Q139195, SR-01000759361, SR-01000946978, 1a,25-Dihydroxycholecalciferol, Calcitriol, Rocaltrol, 1alpha,25-Dihydroxyvitamin D3, >=97.0% (HPLC), SR-01000759361-4, SR-01000946978-1, 1.Alpha.,25-Dihydroxy-26,27-hexadeuterovitamin D3, BRD-K27316855-001-06-7, BRD-K27316855-001-13-3, BRD-K27316855-001-15-8, BRD-K27316855-001-19-0, (3b,5Z,7E)-9,10-Secocholesta-5,7,10(19)-trienetriol, Calcitriol, European Pharmacopoeia (EP) Reference Standard, (5Z,10-secocholesta-5,7,10(19)-triene-1.alpha.,3.beta.,25-triol, (1S,3R,5Z,7E,14beta,17alpha)-9,10-secocholesta-5,7,10-triene-1,3,25-triol, 9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, (1.alpha.,3.beta,.5Z,7E)-, 9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, (1.alpha.,3.beta,.5Z,7E)- & CD4, (1R,3S)-5-{2-[(1R,3aS,7aR)-1-((R)-5-Hydroxy-1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-4-ylidene]-ethylidene}-4-methylene-cyclohexane-1,3-diol, (1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol, 1,3-Cyclohexanediol, 4-methylene-5-[2-[(1R,3aS,7aR)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S)-, 250-963-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1CCC1CCCC2CCCC21 |
| Np Classifier Class | Vitamin D3 and derivatives |
| Deep Smiles | O[C@H]C[C@H]O)C=C)/C=CC=C/CCC[C@][C@H]/6CC[C@@H]5[C@@H]CCCCO)C)C)))))C))))))C))))))))/C6 |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | CC1CCCCC1CCC1CCCC2CCCC21 |
| Classyfire Subclass | Vitamin d and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 688.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | O15528, P11473, Q07973, P04276, P13053, O42392, Q28037, P02774, Q7M3G7, A3RGC1, n.a., P10636, P51450, Q962Y6, P02791, P28482, Q96KQ7, O94782, P48281, P25094, O75496, P10275, Q9NUW8, Q9PTN2, O95342, Q92887, O15438, O15439, P19793, P0DTD1 |
| Iupac Name | (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol |
| Prediction Hob | 1.0 |
| Class | Steroids and steroid derivatives |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT198, NPT51, NPT282, NPT713 |
| Xlogp | 5.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Vitamin D and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H44O3 |
| Scaffold Graph Node Bond Level | C=C1CCCCC1=CC=C1CCCC2CCCC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GMRQFYUYWCNGIN-NKMMMXOESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7777777777777778 |
| Logs | -5.0 |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Logd | 4.286 |
| Synonyms | (1alpha,3beta,5Z,7E)-9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, (1S,3R,5Z,7E)-9,10-Secocholesta-5,7,10-triene-1,3,25-triol, (5Z,7E)-(1S,3R)-9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, 1,25-DHCC, 1-alpha-25-Dihydroxyvitamin D3, 1alpha,25(OH)2D3, 1alpha,25-Dihydroxycholecalciferol, 1alpha,25-Dihydroxyvitamin D3, 5-{2-[1-(5-hydroxy-1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-4-ylidene]-ethylidene}-4-methylene-cyclohexane-1,3-diol, Calcijex, Calcitriolum, Decostriol, Rocaltrol, (1S,3R,5Z,7E)-9,10-Seco-5,7,10(19)-cholestatriene-1,3,25-triol, (1a,3b,5Z,7E)-9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, (1Α,3β,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol, 1-a-25-Dihydroxyvitamin D3, 1-Α-25-dihydroxyvitamin D3, 1a,25(OH)2D3, 1Α,25(OH)2D3, 1a,25-Dihydroxycholecalciferol, 1Α,25-dihydroxycholecalciferol, 1a,25-Dihydroxyvitamin D3, 1Α,25-dihydroxyvitamin D3, (3b,5Z,7E)-9,10-Secocholesta-5,7,10(19)-trienetriol, 1,25 Dihydroxycholecalciferol, 1,25-Dihydroxycholecalciferol, 1,25-Dihydroxyvitamin D, 1,25-Dihydroxyvitamin D3, 1-alpha,25-Dihydroxyvitamin D3, 1a,25-(OH)2D3, 25-Dihydroxycholecalciferol, Dihydroxyvitamin D3, Ro 21-5535, Silkis, Soltriol, Topitriol, Toptriol, 1 alpha, 25-Dihydroxy-20-epi-vitamin D3, 1 alpha,25-Dihydroxycholecalciferol, 1,25(OH)2-20EPi-D3, Bocatriol, Calcitriol alphapharm brand, Calcitriol kyramed, Calcitriol-nefro, Hoffmann-la roche brand OF calcitriol, KyraMed, calcitriol, Tirocal, alpha,25-Dihydroxyvitamin D3, 1, 1,25-Dihydroxy-20-epi-vitamin D3, 20 Epi 1alpha,25 dihydroxycholecaliferol, Abbott brand OF calcitriol, Calcitriol galderma brand, Calcitriol jenapharm brand, Calcitriol leo brand, Cryopharma brand OF calcitriol, Medice brand OF calcitriol, Renatriol, Roche brand OF calcitriol, 1 alpha,25 Dihydroxycholecalciferol, 1 alpha,25-Dihydroxyvitamin D3, 20-Epi-1alpha,25-dihydroxycholecaliferol, Calcitriol gry brand, Calcitriol kyramed brand, Calcitriol medice brand, Calcitriol nefro, Calcitriol renacare brand, Calcitriol roche brand, D3, 1,25-Dihydroxyvitamin, D3, 1,25-Dihydroxy-20-epi-vitamin, Galderma brand OF calcitriol, Hoffmann la roche brand OF calcitriol, KyraMed brand OF calcitriol, Leo brand OF calcitriol, RenaCare brand OF calcitriol, Sitriol, 1 alpha, 25 Dihydroxy 20 epi vitamin D3, 1 alpha,25 Dihydroxyvitamin D3, 1,25 Dihydroxyvitamin D3, 1,25 Dihydroxy 20 epi vitamin D3, Alphapharm brand OF calcitriol, Calcitriol abbott brand, Calcitriol cryopharma brand, CalcitriolNefro, D3, 1 alpha,25-Dihydroxyvitamin, Gry brand OF calcitriol, Jenapharm brand OF calcitriol, Osteotriol, 1a,25-Dihydroxyvitamin D3 / 1a,25-dihydroxycholecalciferol / calcitriol, 1Α,25-dihydroxyvitamin D3 / 1α,25-dihydroxycholecalciferol / calcitriol, Calcitriol, calcitriol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)/C(C)=CC=C(/C)C, CO |
| Compound Name | Calcitriol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.329 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 416.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -5.221305200000001 |
| Inchi | InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1 |
| Smiles | C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Vitamin D and derivatives |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Aegle Marmelos (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1653796 - 2. Outgoing r'ship
FOUND_INto/from Erycibe Expansa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all