(1S,4aS,7S,7aS)-1-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-(4-hydroxybenzoyl)oxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
PubChem CID: 16655052
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| Compound Synonyms | (1S,4aS,7S,7aS)-1-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-(4-hydroxybenzoyl)oxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid, CHEMBL239350, (1S,4aS,7S,7aS)-1-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-(4-hydroxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid, Cyclopenta[c]pyran-4-carboxylic acid, 1,4a,5,6,7,7a-hexahydro-7-hydroxy-1-[[2-O-(4-hydroxybenzoyl)-b-L-glucopyranosyl]oxy]-7-methyl-, (1S,4aS,7S,7aS)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 192.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCCC1CC1CCCC2CCCC21)C1CCCCC1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OC[C@@H]O[C@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]C)O)CC5)))))C=O)O)))))))[C@H][C@@H][C@H]6O))O))OC=O)cccccc6))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OC1CCCOC1OC1OCCC2CCCC21)C1CCCCC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 823.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,4aS,7S,7aS)-1-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-(4-hydroxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H28O12 |
| Scaffold Graph Node Bond Level | O=C(OC1CCCOC1OC1OC=CC2CCCC21)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RFCSGMIUBXUYSE-VQIZJOCYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5652173913043478 |
| Logs | -2.26 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.01 |
| Synonyms | 2-p-hydroxybenzoyl mussaenosidic acid, 2’-p-hydroxybenzoylmussaenosidic acid |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)O[C@H]1CCC(C(=O)O)=CO1, cC(=O)OC, cO |
| Compound Name | (1S,4aS,7S,7aS)-1-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-(4-hydroxybenzoyl)oxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 496.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 496.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.526240142857144 |
| Inchi | InChI=1S/C23H28O12/c1-23(31)7-6-12-13(19(28)29)9-32-21(15(12)23)35-22-18(17(27)16(26)14(8-24)33-22)34-20(30)10-2-4-11(25)5-3-10/h2-5,9,12,14-18,21-22,24-27,31H,6-8H2,1H3,(H,28,29)/t12-,14+,15-,16+,17-,18+,21+,22-,23+/m1/s1 |
| Smiles | C[C@@]1(CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)OC(=O)C4=CC=C(C=C4)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Vitex Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Vitex Trifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all