Select a section from the left sidebar
Barbinervic acid
- Family: Plantae - Rubiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpenoid
| Canonical Smiles | OC[C@@]1(C)[C@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@@H](CC1)C)C(=O)O)C)C |
|---|---|
| InChI | InChI=1S/C30H48O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,18,20-23,31-32,35H,8-17H2,1-6H3,(H,33,34)/t18-,20-,21-,22-,23-,25+,26-,27-,28-,29-,30+/m1/s1 |
| InChIKey | YLHQFGOOMKJFLP-JGLQYCRZSA-N |
| Formula | C30H48O5 |
| HBA | 4 |
| HBD | 4 |
| MW | 488.71 |
| Rotatable Bonds | 2 |
| TPSA | 97.99 |
| LogP | 5.18 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.9 |
| Exact Mass | 488.35 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Mitragyna inermis | Rubiaceae | Plantae | 170023 |
Showing of synonyms
Barbinervic acid
64199-78-6
UNII-8LE3S4VZXX
8LE3S4VZXX
(1R,2R,4aS,6aR,6aS,6bR,8aR,9S,10R,12aR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Urs-12-en-28-oic acid, 3,19,23-trihydroxy-, (3alpha,4beta)-
URS-12-EN-28-OIC ACID, 3,19,23-TRIHYDROXY-, (3.ALPHA.,4.BETA.)-
Barbinervate
CHEMBL523209
SCHEMBL6273342
DTXSID90982740
HY-N2916
BDBM50253051
AKOS032962679
FS-8717
CS-0023518
3,19,23-Trihydroxyurs-12-en-28-oic acid
Q27270717
- Donfack E, Lenta B, et al. (2012). Naucleactonin D, an Indole Alkaloid and other Chemical Constituents from Roots and Fruits of Mitragyna inermis. Zeitschrift für Naturforschung B. 2012, 67(11), 1159-1165. [View]
Pubchem:
194183
Cas:
64199-78-6
Zinc:
ZINC000042891385
Nmrshiftdb2:
60072020
Chembl:
CHEMBL523209
Bindingdb:
50253051
No compound-protein relationship available.
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 488.71 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.55
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.83
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.83
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.19
- Plasma Protein Binding
- 87.39
- 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
- Non-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
- Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 2.17
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.09
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.91
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.91
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Toxic
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -221.26
- Rat (Acute)
- 2.7
- Rat (Chronic Oral)
- 2.45
- Fathead Minnow
- 3.86
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 502.15
- Hydration Free Energy
- -2.98
- Log(D) at pH=7.4
- 2.84
- Log(P)
- 4.1
- Log S
- -4.97
- Log(Vapor Pressure)
- -10.22
- Melting Point
- 242.29
- pKa Acid
- 4.97
- pKa Basic
- 8.01
No predicted protein targets found for this compound.