Ergocalciferol
PubChem CID: 5280793
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | ergocalciferol, VITAMIN D2, Calciferol, Viosterol, 50-14-6, Ergorone, Deltalin, Drisdol, Ostelin, Oleovitamin D2, Ercalciol, Detalup, Sterogyl, Condocaps, Crystallina, Fortodyl, Mulsiferol, Radsterin, Condol, Deratol, Diactol, Ertron, Geltabs, Daral, Divit urto, Hi-Deratol, Calciferon 2, Dee-Ronal, Dee-Ron, Mykostin, Davitin, Decaps, Infron, Metadee, Novovitamin-D, Shock-ferol, D-Tracetten, Dee-Osterol, Dee-Roual, Vitavel-D, D-Arthin, Rodine C, Calciferolum, Hyperkil, Rodinec, Ergocalciferolum, Vio-D, Mina D2, Radiostol, Ergocalciferolo, Disdrol, Haliver, (+)-Vitamin D2, Davitamon D, Geltabs Vitamin D, Irradiated ergosterol, Buco-D, Sorex C.R., HSDB 819, CHEBI:28934, Oleovitamin D, Synthetic, Uvesterol D, Vitamina D2, EINECS 200-014-9, Irradiated ergosta-5,7,22-trien-3-beta-ol, UNII-VS041H42XC, NSC 62792, Condacaps, Crtron, Ergocalciferolum [INN-Latin], Ergosterol irradiated, Oleovitamin D, VS041H42XC, 9,10-Secoergosta-5,7,10(19),22-tetraen-3-beta-ol, Synthetic Vitamin D, MFCD00166988, NSC-62792, Vitamin d (ergocalciferol), (5Z,7E,22E)-(3S)-9,10-seco-5,7,10(19),22-ergostatetraen-3-ol, Viostdrol, ERGOCALCIFEROL, (+)-, Uvesterol-D, DTXSID5020233, 9,10-Seco(5Z,7E,22E)-5,7,10(19),22-ergostatetraen-3-ol, (3-beta,5Z,7E,22E)-9,10-Secoergosta-5,7,10,(19),22-tetraen-3-ol, (3beta,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol, (5Z,7E,22E)-(3S)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol, VitaminD2, Ergocalciferol [USP:INN:BAN:JAN], (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol, Ergosterol, irradiated, Ergocalciferols, (3S,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraen-3-ol, 9,10-Secoergosta-5,7,10(19),22-tetraen-3-ol, (3.beta.,5Z,7E,22E)-, 9,10-Secoergosta-5,7,10(19),22-tetraen-3-ol, (3beta,5Z,7E,22E)-, Ergocalciferolum (INN-Latin), ERGOCALCIFEROL (MART.), ERGOCALCIFEROL [MART.], ERGOCALCIFEROL (USP-RS), ERGOCALCIFEROL [USP-RS], Radstein, Ergocalciferolo [DCIT], ERGOCALCIFEROL (EP IMPURITY), Ergocalciferol (USP:INN:BAN:JAN), ERGOCALCIFEROL [EP IMPURITY], (3S,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol, ERGOCALCIFEROL (EP MONOGRAPH), ERGOCALCIFEROL [EP MONOGRAPH], ERGOCALCIFEROL (USP MONOGRAPH), ERGOCALCIFEROL [USP MONOGRAPH], SMR000857106, Vitamin D 2, Shock-ferol sterogyl, DTXCID70233, Doral [Vitamin Derivative], Vitamin D2 (Ergocalciferol), Osteil, delta-Tracetten, Lanes, NSC62792, delta-Arthin, beta-ol, vitaminum d2, D-forte, 9,10-Secoergosta-5,7,10(19),22-tetraen-3-ol, (3b,5Z,7E,22E)-, Eciferol D2, Calciferol (TN), Ergoral D2, Sterogyl-15, Sterogyl 15H, (S,Z)-3-((E)-2-((1R,3aS,7aR)-1-((2R,5R,E)-5,6-Dimethylhept-3-en-2-yl)-7a-methylhexahydro-1H-inden-4(2H)-ylidene)ethylidene)-4-methylenecyclohexanol, Cyclohexanol, 4-methylene-3-((2E)-2-((1R,3aS,7aR)-octahydro-7a-methyl-1-((1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl)-4H-inden-4-ylidene)ethylidene)-, (1S,3Z)-, Cyclohexanol, 4-methylene-3-[(2E)-2-[(1R,3aS,7aR)-octahydro-7a-methyl-1-[(1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl]-4H-inden-4-ylidene]ethylidene]-, (1S,3Z)-, Prestwick_554, Drisdol (TN), Vio D, Ergo-D2, Osto-D2, Ergocalciferol Capsules,, Vitamin D2 (Standard), Prestwick3_000420, bmse000510, VITAMIN D2 [MI], VITAMIN D2 [FCC], SCHEMBL3420, CHEMBL1536, ERGOCALCIFEROL [INN], ERGOCALCIFEROL [JAN], ergocalciferol, 50-14-6, BSPBio_000380, Ergocalciferol (JP17/USP), ERGOCALCIFEROL [HSDB], MLS001332467, MLS001332468, ERGOCALCIFEROL [VANDF], VITAMIN D2 [WHO-IP], BPBio1_000418, MEGxm0_000466, ERGOCALCIFEROL [WHO-DD], ERGOCALCIFEROL [WHO-IP], ACon1_002187, A11CC01, MSK1552, HMS2096C22, HMS2230E20, CS-M1019, ERGOCALCIFEROL [ORANGE BOOK], BDBM50247883, HY-76542R, LMST03010001, s4035, Vitamin D2, Ergocalciferol, Deltalin, AKOS022185284, 1ST1552, CCG-268614, DB00153, ERGOCALCIFEROLUM [WHO-IP LATIN], FV02394, Ergocalciferol, Sigma Reference Standard, NCGC00166307-02, NCGC00166307-03, AS-11649, BP-31119, Ergocalciferol (D2), analytical standard, HY-76542, Irradiated ergosta-5,7,22-trien-3beta-ol, Ergocalciferol, 40,000,000 USP units/g, NS00116300, C05441, D00187, EN300-21690916, Q139200, 9,10-Secoergosta-5,7,10(19),22-tetraen-3b-ol, BRD-K56155962-001-11-3, BRD-K56155962-001-12-1, Ergocalciferol, >=98.0% (sum of enantiomers, HPLC), 22-tetraen 3beta 9,10,Secoergosta-5,7,10(19)-ol, 7E677DC1-E1C4-4FC5-8F4A-BCE1857F7E87, (5E,7E,22E)-9,10-Secoergosta-5,7,10,22-tetraen-3-ol, 9,10,SECOERGOSTA-5,7,10(19),22-TETRAEN 3-BETA-OL, Ergocalciferol, British Pharmacopoeia (BP) Reference Standard, Ergocalciferol, European Pharmacopoeia (EP) Reference Standard, Ergocalciferol, United States Pharmacopeia (USP) Reference Standard, 24-METHYL-9,10-SECOCHOLESTA-5,7,10(19),22-TETRAENE-3beta-OL, (3.BETA.,5Z,7E,22E)-9,10-SECOERGOSTA-5,7,10(19),22-TETRAEN-3-OL, 24-METHYL-9,10-SECOCHOLESTA-5,7,10( 19),22-TETRAENE-3.BETA.-OL [WHO-IP], 9,10-SECOERGOSTA-5,7,10(19),22-TETRAEN-3-OL,(3-BETA,5Z,7E,22E)-, Ergocalciferol (Vitamin D2), Pharmaceutical Secondary Standard, Certified Reference Material, Ergocalciferol for system suitability, EuropePharmacopoeia (EP) Reference Standard, (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexanol, (1S,3Z)-3-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol, 200-014-9, 4-methylene-3-[2-[tetrahydro-7a-methyl-1-(1,4,5-trimethyl-2-hexenyl)-4(3aH)-indanylidene]ethylidene]-Cyclohexanol, CYCLOHEXANOL, 4-METHYLENE-3-(2-(TETRAHYDRO-7A-METHYL-1-(1,4,5-TRIMETHYL-2-HEXENYL)-4(3AH)-INDANYLIDENE)ETHYLIDENE)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1CCC1CCCC2CCCC21 |
| Np Classifier Class | Ergostane steroids, Vitamin D2 and derivatives |
| Deep Smiles | O[C@H]CCC=C)/C=CC=C/CCC[C@][C@H]/6CC[C@@H]5[C@@H]/C=C/[C@@H]CC)C))C))))C))))))C))))))))/C6 |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | Antirachitic vitamin Ergocalciferol is a form of vitamin D, also called vitamin D2. Ergocalciferol is found in many foods, some of which are chervil, salt, lard, and common octopus. |
| Scaffold Graph Node Level | CC1CCCCC1CCC1CCCC2CCCC21 |
| Classyfire Subclass | Vitamin d and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 678.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Enzyme Uniprot Id | Q9H0P0, Q5EBM0, Q969T7 |
| Uniprot Id | P08684, Q02318, O15528, P11473, Q07973, Q6VVX0, Q9H0P0, Q5EBM0, Q969T7, Q962Y6, P00811, O75164, O00167, Q96KQ7, P22309, P22310, P16662, Q99835, n.a., O75496, Q9NUW8, Q9NPD5, O95398, O95342, Q92887, O15438, O15439, Q16762, Q7BGE6, P61604, P0A6F5, P0DTD1, P10275, Q16236, Q03181, P04792, P05412 |
| Iupac Name | (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT713 |
| Xlogp | 7.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H44O |
| Scaffold Graph Node Bond Level | C=C1CCCCC1=CC=C1CCCC2CCCC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MECHNRXZTMCUDQ-RKHKHRCZSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7142857142857143 |
| Logs | -6.663 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 5.742 |
| Synonyms | (+)-Vitamin D2, (3b,5Z,7e,22e)-9,10-Secoergosta-5,7,10(19),22-tetraen-3-ol, (3beta,5Z,7e,22e)-9,10-Secoergosta-5,7,10(19),22-tetraen-3-ol, (3S,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraen-3-ol, (3S,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol, (3β,5Z,7e,22e)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol, (5e,7e,22e)-9,10-Secoergosta-5,7,10,22-tetraen-3-ol, (5Z,7e,22e)-(3S)-9,10-Seco-5,7,10(19),22-ergostatetraen-3-ol, (5Z,7e,22e)-(3S)-9,10-Secoergosta-5,7,10(19),22-tetraen-3-ol, 22-Tetraen 3beta 9,10,secoergosta-5,7,10(19)-ol, 4-Methylene-3-[2-[tetrahydro-7a-methyl-1-(1,4,5-trimethyl-2-hexenyl)-4(3ah)-indanylidene]ethylidene]-cyclohexanol, 9,10-Seco(5Z,7E,22E)-5,7,10(19),22-ergostatetraen-3-ol, 9,10-Secoergosta-5,7,10(19),22-tetraen-3b-ol, Activated ergosterol, beta-Ol, Buco-D, Calciferol, Calciferol (vitamin D2), Calciferon 2, Condacaps, Condocaps, Condol, Crtron, Crystallina, D-Arthin, D-Tracetten, Daral, Davitamon D, Davitin, De-rat concentrate, Decaps, Dee-osterol, Dee-ron, Dee-ronal, Dee-roual, delta-Arthin, delta-Tracetten, Deltalin, Deratol, Detalup, Diactol, Divit urto, Doral, Drisdol, Ercalciol, Ergocalciferol (D2), Ergocalciferol oil, Ergocalciferol, BAN, INN, USAN, Ergocalciferolum, Ergorone, Ergosterol (activated), Ergosterol activated, Ergosterol irradiated, Fortodyl, Geltabs, Hi-deratol, Infron, Irradiated ergosta-5,7,22-trien-3beta-ol, Metadee, Mina D2, Mulsiferol, Mykostin, Novovitamin-D, Oleovitamin D, Oleovitamin D2, Osteil, Ostelin, Radiostol, Radstein, Radsterin, Rodine C, Shock-ferol, Shock-ferol sterogyl, Sterogyl, Synthetic vitamin D, Uvesterol D, Uvesterol-D, Vio D, Vio-D, Viostdrol, Viosterol, Viosterol in oil, Vitamin D2, Vitamina D2, Vitavel-D, (3beta,5Z,7E,22E)-9,10-Secoergosta-5,7,10(19),22-tetraen-3-ol, (5Z,7E,22E)-(3S)-9,10-Seco-5,7,10(19),22-ergostatetraen-3-ol, (5Z,7E,22E)-(3S)-9,10-Secoergosta-5,7,10(19),22-tetraen-3-ol, (3b,5Z,7E,22E)-9,10-Secoergosta-5,7,10(19),22-tetraen-3-ol, (3Β,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol, (5E,7E,22E)-9,10-Secoergosta-5,7,10,22-tetraen-3-ol, Ertron, Calciferols, Ergocalciferols, D2, Vitamin, Vitamin D 2, Ergocalciferol, vitamin d2 |
| Substituent Name | Polycyclic triterpenoid, Triterpenoid, Steroid, Cyclohexanol, Cyclic alcohol, Secondary alcohol, Hydrocarbon derivative, Organooxygen compound, Alcohol, Aliphatic homopolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C, C=C(C)/C(C)=CC=C(/C)C, CO |
| Compound Name | Ergocalciferol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.339 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.339 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 396.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 3.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -6.643885800000001 |
| Inchi | InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1 |
| Smiles | C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Vitamin D and derivatives |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ipomoea Batatas (Plant) Rel Props:Reference:ISBN:9788172361150