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Arjunic acid
- Family: Plantae - Combretaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpenoid
| Canonical Smiles | O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@H](O)C(C)(C)CC1)C(=O)O)C |
|---|---|
| InChI | InChI=1S/C30H48O5/c1-25(2)12-14-30(24(34)35)15-13-28(6)17(21(30)23(25)33)8-9-20-27(5)16-18(31)22(32)26(3,4)19(27)10-11-29(20,28)7/h8,18-23,31-33H,9-16H2,1-7H3,(H,34,35)/t18-,19+,20-,21-,22+,23+,27+,28-,29-,30+/m1/s1 |
| InChIKey | XJMYUPJDAFKICJ-YZTGESMESA-N |
| Formula | C30H48O5 |
| HBA | 4 |
| HBD | 4 |
| MW | 488.71 |
| Rotatable Bonds | 1 |
| 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 | Terminalia brownii | Combretaceae | Plantae | 1548809 |
Showing of synonyms
Arjunic acid
31298-06-3
(1S,4aR,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Arjunate
Olean-12-en-28-oic acid, 2,3,19-trihydroxy-, (2alpha,3beta,19alpha)-
Arjuntriterpenic acid
SCHEMBL564517
CHEMBL515705
Arjunic acid, analytical standard
GBA29806
HY-N2895
AKOS040758556
FS-9744
DA-61212
CS-0023480
NS00097292
(2,3,19)-2,3,19-Trihydroxyolean-12-en-28-oic acid
Pubchem:
15385516
Cas:
31298-06-3
Gnps:
CCMSLIB00010007994
Zinc:
ZINC000031163330
Nmrshiftdb2:
60032997
Chembl:
CHEMBL515705
CPRiL:
73371
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 488.71 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.49
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.84
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.71
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.19
- Plasma Protein Binding
- 88.5
- 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
- 2.55
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.91
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.14
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 3.99
- 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
- -178.39
- Rat (Acute)
- 2.52
- Rat (Chronic Oral)
- 2.54
- Fathead Minnow
- 3.89
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 489.89
- Hydration Free Energy
- -3.0
- Log(D) at pH=7.4
- 3.41
- Log(P)
- 5.24
- Log S
- -4.96
- Log(Vapor Pressure)
- -10.17
- Melting Point
- 253.76
- pKa Acid
- 4.79
- pKa Basic
- 8.12
No predicted protein targets found for this compound.