(1R,4R,5R,8R,10S,13R,14R,17R,18S,19S,20S)-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-23-en-10-ol
PubChem CID: 16083125
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| Compound Synonyms | CHEMBL524438 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C1CCC13CCC(CC1)CC23 |
| Np Classifier Class | Ursane and Taraxastane triterpenoids |
| Deep Smiles | O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@][C@@H]6[C@H]C)[C@@]C)OC6))C=C6)))))))))))))C)))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C1CCC13CCC(CC21)OC3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 846.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,4R,5R,8R,10S,13R,14R,17R,18S,19S,20S)-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-23-en-10-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 7.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O2 |
| Scaffold Graph Node Bond Level | C1=CC23CCC4C5CCC6CCCCC6C5CCC4C2CC1OC3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DNRPRCNFCIXWMI-RWENRCFFSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9333333333333332 |
| Logs | -5.797 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.199 |
| Synonyms | 20beta28-epoxytaraxaster-21-en-3beta-ol |
| Esol Class | Poorly soluble |
| Functional Groups | CC=CC, CO, COC |
| Compound Name | (1R,4R,5R,8R,10S,13R,14R,17R,18S,19S,20S)-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-23-en-10-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 440.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -7.4801144000000015 |
| Inchi | InChI=1S/C30H48O2/c1-19-24-20-8-9-22-26(4)12-11-23(31)25(2,3)21(26)10-13-28(22,6)27(20,5)14-16-30(24)17-15-29(19,7)32-18-30/h15,17,19-24,31H,8-14,16,18H2,1-7H3/t19-,20+,21-,22+,23-,24+,26-,27+,28+,29-,30-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]26CO[C@]1(C=C6)C)C)C)(C)C)O)C |
| Nring | 7.0 |
| 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 Nerium Antidysentericum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Nerium Coronarium (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Nerium Indicum (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Nerium Odoratum (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Nerium Odorum (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Nerium Oleander (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Nerium Tomentosum (Plant) Rel Props:Reference: