Valtrate
PubChem CID: 442436
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| Compound Synonyms | Valtrate, Valepotriate, 18296-44-1, Valtratum, Valtrato, Valtrats, Halazuchrome B, Valtrate [INN], Baldrisedon, UNII-L3JQ035X9B, CCRIS 5795, L3JQ035X9B, EINECS 242-174-2, CHEBI:9928, [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate, VALTRATE (MART.), VALTRATE [MART.], 4-Acetoxymethyl-1,6,7,7a-tetrahydro-1,6-bis(isovaleryloxy)cyclopenta(c)pyran-7-spiro-2'-oxiran, (7S)-4-Acetoxymethyl-1,6,7,7a-tetrahydro-1alpha,6alpha-bis(isovaleroyl)cyclopent(c)pyran-7-spiro-2-oxiran, 3a,4-Dihydro-3,4-dihydroxyspiro(benzofuran-2(3H),2'-oxirane)-6-methanol 6-acetate 3,4-diisovalerate, Butanoic acid, 3-methyl-, 1,1'-[(1S,2'R,6S,7aS)-4-[(acetyloxy)methyl]-6,7a-dihydrospiro[cyclopenta[c]pyran-7(1H),2'-oxirane]-1,6-diyl] ester, Valtrats [German], Butanoic acid, 3-methyl-, 4-((acetyloxy)methyl)-6,7a-dihydrospiro(cyclopenta(c)pyran-7(1H),2'-oxirane)-1,6-diyl ester, (1S-(1-alpha,6-alpha,7-beta,7a-alpha))-, Valtratum [INN-Latin], Valtrato [INN-Spanish], MFCD00868024, Valepotriate (Standard), VALTRATE [WHO-DD], CHEMBL402061, MEGxp0_000900, SCHEMBL1073699, ACon0_000478, HY-N0718R, DTXSID501031053, 1,7a-Dihydro-1,6-dihydroxyspiro(cyclopenta(c)pyran-7-(6H),2'-oxirane)-4-methanol 4-acetate 1,6-diisovalerate, HY-N0718, AKOS015896850, FV72009, LMPR0102070015, AC-34887, DA-68523, MS-27416, CS-0009735, NS00051977, C09801, Q27108520, (1S,2'R,6S)-4-(acetoxymethyl)-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-1,6-diyl bis(3-methylbutanoate), (1S,6S,7R,7aS)-4-[(Acetyloxy)methyl]-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-1,6-diyl bis(3-methylbutanoate), [(1S,6S,7R,7aS)-4-(acetoxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate, 242-174-2, BUTANOIC ACID, 3-METHYL-, 4-((ACETYLOXY)METHYL)-6,7A-DIHYDROSPIRO(CYCLOPENTA-(C)PYRAN-7(1H),2'-OXIRANE)-1,6-DIYL ESTER, (1S-(1-.ALPHA.,6-.ALPHA,,7- .BETA.,7A-.ALPHA.))-, BUTANOIC ACID, 3-METHYL-, 4-((ACETYLOXY)METHYL)-6,7A-DIHYDROSPIRO(CYCLOPENTA-(C)PYRAN-7(1H),2'-OXIRANE)-1,6-DIYL ESTER, (1S-(1-alpha,6-.ALPHA,,7-beta,7A-alpha))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2C(C1)CCC21CC1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | CC=O)OCC=CO[C@H][C@H]C6=C[C@@H][C@@]5OC3)))OC=O)CCC)C)))))))))OC=O)CCC)C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CCC3(CO3)C2CO1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 765.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H30O8 |
| Scaffold Graph Node Bond Level | C1=CC2=CCC3(CO3)C2CO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BDIAUFOIMFAIPU-KVJIRVJXSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6818181818181818 |
| Logs | -4.175 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.497 |
| Synonyms | valeopotriate, valepotriate, valepotriates, valtrate, valtrates |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC(=O)O[C@H]1CC(=CC)C(C)=CO1, COC(C)=O, C[C@]1(C)CO1 |
| Compound Name | Valtrate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 422.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.8421388000000016 |
| Inchi | InChI=1S/C22H30O8/c1-12(2)6-18(24)29-17-8-16-15(9-26-14(5)23)10-27-21(20(16)22(17)11-28-22)30-19(25)7-13(3)4/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1 |
| Smiles | CC(C)CC(=O)O[C@H]1C=C2[C@@H]([C@@]13CO3)[C@@H](OC=C2COC(=O)C)OC(=O)CC(C)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11449465