CID 91895465
PubChem CID: 91895465
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| Compound Synonyms | Camaric acid, 146450-83-1, (1S,2S,6S,10R,11S,14S,15R,18R,20S)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid, HY-N3528, AKOS040761450, DA-51559, FS-10389, CS-0023769 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C1CCC1CC3CCC12CC3 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | C/C=CC=O)O[C@@H]CCC)C)C[C@@H][C@]6CC[C@@]C6=CC[C@H][C@@]6C)CC[C@@H][C@]6CC[C@@]C6C)C))OC6))O)))))))))))))C))))C=O)O))))))))))/C |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C1CCC1CC3CCC12CO3 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2S,6S,10R,11S,14S,15R,18R,20S)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H52O6 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CC4CCC3(CO4)C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RSKOPEQHBSFOLQ-OTHZFUNLSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.8285714285714286 |
| Logs | -5.166 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.519 |
| Synonyms | camaric acid |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C(=O)OC, CC(=O)O, CC=C(C)C, CO[C@](C)(C)O |
| Compound Name | CID 91895465 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.376 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 568.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -8.444979400000003 |
| Inchi | InChI=1S/C35H52O6/c1-9-21(2)27(36)41-26-19-29(3,4)18-23-22-10-11-25-32(8,31(22,7)14-16-34(23,26)28(37)38)13-12-24-30(5,6)35(39)17-15-33(24,25)20-40-35/h9-10,23-26,39H,11-20H2,1-8H3,(H,37,38)/b21-9-/t23-,24-,25-,26+,31+,32+,33+,34-,35-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1CC(C[C@@H]2[C@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@]46CC[C@@](C5(C)C)(OC6)O)C)C)C(=O)O)(C)C |
| Nring | 7.0 |
| 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 Isodon Serra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Polyalthia Nemoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all