Dammarenolic acid
PubChem CID: 22215841
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| Compound Synonyms | Dammarenolic acid, 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid, 3-((3S,3aR,5aR,6S,7S,9aR,9bR)-3-((2S)-2-hydroxy-6-methylhept-5-en-2-yl)-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta(a)naphthalen-6-yl)propanoic acid, CHEMBL517674, NSC804695, NSC-804695 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCC12 |
| Np Classifier Class | Dammarane and Protostane triterpenoids |
| Deep Smiles | OC=O)CC[C@@]C)[C@@H]CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@H]5[C@]CCC=CC)C)))))O)C))))))))))C))))C=C)C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCC12 |
| Classyfire Subclass | Sesterterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 794.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O3 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1CCCC12 |
| Inchi Key | SITSHJMXTJRDSK-HPNZNPLMSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | dammarenolic acid, dammarenolic-acid |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC(=O)O, CC=C(C)C, CO |
| Compound Name | Dammarenolic acid |
| Exact Mass | 458.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 458.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H50O3/c1-20(2)10-9-16-30(8,33)24-14-18-28(6)23(24)11-12-25-27(5,17-15-26(31)32)22(21(3)4)13-19-29(25,28)7/h10,22-25,33H,3,9,11-19H2,1-2,4-8H3,(H,31,32)/t22-,23+,24-,25+,27-,28+,29+,30-/m0/s1 |
| Smiles | CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Daemonorops Draco (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Shorea Robusta (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172363093; ISBN:9788185042138