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3beta-taraxerol
- Family: Plantae - Apocynaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Pentacyclic Triterpenoid
| Canonical Smiles | CC1(CCC2(CC=C3C4(CCC5C(C(CCC5(C4CCC3(C2C1)C)C)O)(C)C)C)C)C |
|---|---|
| InChI | InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3 |
| InChIKey | GGGUGZHBAOMSFJ-UHFFFAOYSA-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 | Gomphocarpus fruticosus | Apocynaceae | Plantae | 219240 |
Showing of synonyms
3beta-taraxerol
Taraxerol
127-22-0
Alnulin
Skimmiol
Tiliadin
D-Friedoolean-14-en-3beta-ol
CHEBI:9402
UNII-A32778O852
(3beta)-D-friedoolean-14-en-3-ol
(3S,4aR,6aR,8aR,12aR,12bS,14aR,14bR)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-ol
27-Norolean-14-en-3-ol, 13-methyl-, (3beta,13alpha)-
A32778O852
D-Friedoolean-14-en-3-ol, (3beta)-
ISOOLEAN-14-EN-3beta-OL
D-friedoolean-14-en-3 beta-ol
CHEMBL511822
(3S,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol
MFCD13186859
Taraxerol (Standard)
TARAXEROL [MI]
27-Norolean-14-en-3-ol, 13-methyl-, (3|A,13|A)-
SCHEMBL569463
HY-N2477R
DTXSID001026552
HY-N2477
3beta-Taraxerol, analytical standard
BDBM50242128
ISOOLEAN-14-EN-3.BETA.-OL
AKOS032962064
AS-80186
DA-78200
XT176542
CS-0022748
(3.BETA.)-D-FRIEDOOLEAN-14-EN-3-OL
C08637
27-NOROLEAN-14-EN-3-OL, 13-METHYL-, (3.BETA.,13.ALPHA.)-
Pubchem:
92097
Cas:
127-22-0
Gnps:
CCMSLIB00006438219
Zinc:
ZINC000004082498
Kegg Ligand:
C08637
Chebi:
9402
Nmrshiftdb2:
60018506
Metabolights:
MTBLC9402
Chembl:
CHEMBL511822
Bindingdb:
50242128
CPRiL:
141504
SMILES: C1CCCC(CC2)C1C(C2C=34)CCC4C5C(CC3)CCCC5
Level: 0
Mol. Weight: 426.73 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.77
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.45
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.68
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.73
- Plasma Protein Binding
- 28.72
- 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
- 10.07
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 2.13
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.69
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 6.14
- 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
- -24.69
- Rat (Acute)
- 2.35
- Rat (Chronic Oral)
- 1.33
- Fathead Minnow
- 4.71
- 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
- 391.18
- Hydration Free Energy
- -4.0
- Log(D) at pH=7.4
- 6.81
- Log(P)
- 8.65
- Log S
- -7.47
- Log(Vapor Pressure)
- -7.2
- Melting Point
- 246.59
- pKa Acid
- 13.26
- pKa Basic
- 8.12
No predicted protein targets found for this compound.