Shoreic Acid
PubChem CID: 12315515
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| Compound Synonyms | Shoreic acid, 21671-00-1, 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-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, Shoric acid, 3-((3S,3AR,5ar,6R,7S,9ar,9BR)-3-((2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-dodecahydro-1H-cyclopenta(a)naphthalen-6-yl)propanoate, 3-((3S,3aR,5aR,6S,7S,9aR,9bR)-3-((2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-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,6R,7S,9ar,9BR)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate, CHEMBL479139, DTXSID701317938, HY-N1303, (24R)-20,24-Epoxy-25-hydroxy-3,4-seco-5alpha-dammar-4(28)-en-3-oic acid, AKOS032961582, FS-9570, DA-57843, CS-0016707 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC3C4CCCCC4CCC23)C1 |
| 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@]C)CC[C@@H]O5)CO)C)C))))))))))))))C))))C=C)C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C(C3CCCO3)CCC21 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 834.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a. |
| Iupac Name | 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-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 |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O4 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C(C3CCCO3)CCC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZKBGKWZSOPPDSD-INPVNEGFSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9 |
| Logs | -4.862 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.629 |
| Synonyms | shoreic acid |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC(=O)O, CO, COC |
| Compound Name | Shoreic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 474.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.992601200000002 |
| Inchi | InChI=1S/C30H50O4/c1-19(2)20-11-17-29(7)23(27(20,5)15-14-25(31)32)10-9-21-22(12-16-28(21,29)6)30(8)18-13-24(34-30)26(3,4)33/h20-24,33H,1,9-18H2,2-8H3,(H,31,32)/t20-,21+,22-,23+,24+,27-,28+,29+,30-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)O)CC[C@H]3[C@]2(CC[C@@H]3[C@@]4(CC[C@@H](O4)C(C)(C)O)C)C)C |
| Nring | 4.0 |
| 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 Amoora Rohituka (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Baccharis Minutiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dysoxylum Malabaricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Halimium Halimifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Heliotropium Olgae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Sideritis Flavovirens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Tragopogon Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all