Didrovaltrate
PubChem CID: 65689
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| Compound Synonyms | Didrovaltrate, 18296-45-2, Didrovaltratum, Dihydroisovaltrate, Didrovaltrato, Isovaltrate, dihydro-, Dihydroisovaltratum, Isovalepotriate, dihydro-, Dihydroisovalepotriate, Didrovaltrat, Didrovaltrate [INN], Dihydrovaltrate, Isovaltrate, 4a,5-dihydro-, CCRIS 2662, EINECS 242-175-8, UNII-KEN63D125F, NSC 335756, NSC-335756, BRN 6010565, KEN63D125F, CHEBI:4517, DTXSID80171363, (7S)-6alpha-Acetoxy-1-alpha-isovaleryloxy-4-isovaleryloxymethyl-1,4aalpha,5,6,7,7aalpha-hexahydrocyclopenta(c)pyran-7-spiro-2'-oxiran, [(1S,4aS,6S,7R,7aS)-6-acetyloxy-1-(3-methylbutanoyloxy)spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate, 1,4a,5,7a-Tetrahydro-1,6-dihydroxyspiro(cyclopenta(c)pyran-7(6H),2'-oxirane)-4-methanol 6-acetate 1,4-diisovalerate, Butanoic acid, 3-methyl-, (1S,4aS,6S,2'R,7aS)-6-(acetyloxy)-4a,5,6,7a-tetrahydro-4-((3-methyl-1-oxobutoxy)methyl)spiro(cyclopenta(c)pyran-7(1H),2'-oxiran)-1-yl ester, Butanoic acid, 3-methyl-, 6-(acetyloxy)-4a,5,6,7a-tetrahydro-4-((3-methyl-1-oxobutoxy)methyl)spiro(cyclopenta(c)pyran-7(1H),2'-oxiran)-1-yl ester, (1S-(1-alpha,4a-alpha,6-alpha,7-beta,7a-alpha))-, Isovaleric acid, 3,4-diester with 3a,4,5,6-tetrahydro-6-(hydroxymethyl)spiro(benzofuran-2(3H),2'-oxirane)-3,4-diol, 6-acetate, DIDROVALTRATE (MART.), DIDROVALTRATE [MART.], Didrovaltrat [German], Didrovaltratum [INN-Latin], Didrovaltrato [INN-Spanish], BUTANOIC ACID, 3-METHYL-, (1S,2'R,4AS,6S,7AS)-6-(ACETYLOXY)-4A,5,6,7A-TETRAHYDRO-4-((3-METHYL-1-OXOBUTOXY)METHYL)SPIRO(CYCLOPENTA(C)PYRAN-7(1H),2'-OXIRAN)-1-YL ESTER, Isovaltrate,5-dihydro-, SCHEMBL424675, CHEMBL550227, DTXCID9093854, PHHROXLDZHUIGO-PNBTUHDLSA-N, HY-N3741, NSC335756, AKOS040761620, LMPR0102070008, DA-62856, XD178328, CS-0024137, NS00026027, C09776, Q27106405, ((1S,4aS,6S,7R,7aS)-6-Acetoxy-1-((3-methylbutanoyl)oxy)-4a,5,6,7a-tetrahydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxiran]-4-yl)methyl 3-methylbutanoate, 1,5,7a-Tetrahydro-1,6-dihydroxyspiro[cyclopenta[c]pyran-7(6H),2'-oxirane]-4-methanol 6-acetate 1,4-diisovalerate, 242-175-8, Butanoic acid, 6-(acetyloxy)-4a,5,6,7a-tetrahydro-4-[(3-methyl-1-oxobutoxy)methyl]spiro[cyclopenta[c]pyran-7(1H),2'-oxiran]-1-yl ester, [1S-(1.alpha.,4a.alpha.,6.alpha.,7.beta.,7a.alpha.)]-, Isovaleric acid,4-diester with 3a,4,5,6-tetrahydro-6-(hydroxymethyl)spiro[benzofuran-2(3H),2'-oxirane-3,4-diol, 6-acetate |
|---|---|
| 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 | CCCC=O)OCC=CO[C@H][C@H][C@@H]6C[C@@H][C@]5CO3)))OC=O)C)))))))OC=O)CCC)C)))))))))))))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 | 712.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1S,4aS,6S,7R,7aS)-6-acetyloxy-1-(3-methylbutanoyloxy)spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H32O8 |
| Scaffold Graph Node Bond Level | C1=CC2CCC3(CO3)C2CO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PHHROXLDZHUIGO-PNBTUHDLSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7727272727272727 |
| Logs | -4.245 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.479 |
| Synonyms | didrovaltrate, didrovaltratum, dihydrovaltratum |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC(=O)O[C@H]1CCC(C)=CO1, COC(C)=O, C[C@]1(C)CO1 |
| Compound Name | Didrovaltrate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 424.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.1759380000000013 |
| Inchi | InChI=1S/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3/t16-,17+,20-,21+,22-/m1/s1 |
| Smiles | CC(C)CC(=O)OCC1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@]23CO3)OC(=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 Valeriana Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all