(1S,2R,4aS,6aR,6aS,6bR,8aR,9S,10R,11R,12aR,14bS)-10,11-dihydroxy-9-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
PubChem CID: 101211344
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CCC1CCCC2C1CCC1C3CCC4CCCCC4C3CCC21 |
| Np Classifier Class | Ursane and Taraxastane triterpenoids |
| Deep Smiles | O=C/C=Ccccccc6))O)))))))OC[C@@]C)[C@@H]O)[C@H]O)C[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6[C@@H]C)[C@@H]CC6))C))))C=O)O))))))))))C)))))C |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCC1CCCC2C1CCC1C3CCC4CCCCC4C3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2R,4aS,6aR,6aS,6bR,8aR,9S,10R,11R,12aR,14bS)-10,11-dihydroxy-9-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H54O7 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCC1CCCC2C1CCC1C3CCC4CCCCC4C3=CCC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ADBNLBJPUAZWEK-HWRJJQNZSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.6923076923076923 |
| Logs | -4.308 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.846 |
| Synonyms | guavacoumaric acid |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC=C(C)C, CO, c/C=CC(=O)OC, cO |
| Compound Name | (1S,2R,4aS,6aR,6aS,6bR,8aR,9S,10R,11R,12aR,14bS)-10,11-dihydroxy-9-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 634.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 634.387 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 634.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -8.170116539130436 |
| Inchi | InChI=1S/C39H54O7/c1-23-15-18-39(34(44)45)20-19-37(5)27(32(39)24(23)2)12-13-30-35(3)21-28(41)33(43)36(4,29(35)16-17-38(30,37)6)22-46-31(42)14-9-25-7-10-26(40)11-8-25/h7-12,14,23-24,28-30,32-33,40-41,43H,13,15-22H2,1-6H3,(H,44,45)/b14-9-/t23-,24+,28-,29-,30-,32+,33+,35+,36-,37-,38-,39+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@]5(C)COC(=O)/C=C\C6=CC=C(C=C6)O)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all