Select a section from the left sidebar
Germanicol
- Family: Plantae - Euphorbiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpenoid
| Canonical Smiles | O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1(C2=CC(C)(C)CC1)C)C)C |
|---|---|
| InChI | InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h19-20,22-24,31H,9-18H2,1-8H3/t20-,22+,23-,24+,27-,28+,29-,30-/m1/s1 |
| InChIKey | QMUXVPRGNJLGRT-PNTWTTAKSA-N |
| Formula | C30H50O |
| HBA | 1 |
| HBD | 1 |
| MW | 426.73 |
| Rotatable Bonds | 0 |
| TPSA | 20.23 |
| LogP | 8.17 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 426.39 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Synadenium grantii | Euphorbiaceae | Plantae | 213049 |
Showing of synonyms
Germanicol
465-02-1
Olean-18-en-3beta-ol
(3beta)-olean-18-en-3-ol
(3S,4aR,6aS,6aR,6bR,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-ol
MOROL
5alpha-olean-18-en-3beta-ol
7NEX9512DZ
CHEBI:62455
Olean-18-en-3-ol, (3beta)-
UNII-7NEX9512DZ
OLEAN-18-EN-3.BETA.-OL
(3.BETA.)-OLEAN-18-EN-3-OL
OLEAN-18-EN-3-OL, (3.BETA.)-
Qmuxvprgnjlgrt-uhfffaoysa-n
Olean-18-en-3-ol
SCHEMBL361124
CHEMBL2023103
DTXSID00963585
GLXC-15153
AKOS040761781
DA-73704
HY-121199
CS-0080792
NS00076599
C19833
Q27131918
(3S,4aR,6aR,6bR,8aR,12bR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-Octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12b,13,14,14a,14b-eicosahydro-picen-3-ol
- Hassan EM, Mohammed MMD, et al. (2012). Two new phorbol-type diterpene esters from Synadenium grantii Hook F. leaves. Records of Natural Products,2012,6(3),255-262. [View]
Pubchem:
122857
Cas:
465-02-1
Zinc:
ZINC000005762328
Chebi:
62455
Nmrshiftdb2:
60019852
Chembl:
CHEMBL2023103
No compound-protein relationship available.
SMILES: C1CCCC2CCC(C3C=12)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 426.73 g/mol
Cytotoxic
Absorption
- Caco-2 (logPapp)
- -4.8
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.42
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.69
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.67
- Plasma Protein Binding
- 85.01
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 11.42
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.01
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.6
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.91
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Toxic
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -33.01
- Rat (Acute)
- 2.43
- Rat (Chronic Oral)
- 1.31
- Fathead Minnow
- 3.92
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 395.02
- Hydration Free Energy
- -3.72
- Log(D) at pH=7.4
- 7.33
- Log(P)
- 8.76
- Log S
- -7.24
- Log(Vapor Pressure)
- -7.44
- Melting Point
- 238.18
- pKa Acid
- 13.01
- pKa Basic
- 7.89