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Camaric acid
- Family: Plantae - Verbenaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Pentacyclic Triterpenoid
| Canonical Smiles | C/C=C(\C(=O)O[C@@H]1CC(C)(C)C[C@@H]2[C@]1(CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@@]32CC[C@@](C1(C)C)(OC3)O)C)C(=O)O)/C |
|---|---|
| InChI | InChI=1S/C35H52O6/c1-9-21(2)27(36)41-26-19-29(3,4)18-23-22-10-11-25-32(8,31(22,7)14-16-34(23,26)28(37)38)13-12-24-30(5,6)35(39)17-15-33(24,25)20-40-35/h9-10,23-26,39H,11-20H2,1-8H3,(H,37,38)/b21-9-/t23-,24-,25-,26+,31+,32+,33+,34-,35-/m0/s1 |
| InChIKey | RSKOPEQHBSFOLQ-OTHZFUNLSA-N |
| Formula | C35H52O6 |
| HBA | 5 |
| HBD | 2 |
| MW | 568.8 |
| Rotatable Bonds | 3 |
| TPSA | 93.06 |
| LogP | 7.06 |
| Number Rings | 7 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 41 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.83 |
| Exact Mass | 568.38 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Lantana montevidensis | Verbenaceae | Plantae | 1241423 |
Showing of synonyms
Camaric acid
146450-83-1
(1S,2S,6S,10R,11S,14S,15R,18R,20S)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid
HY-N3528
AKOS040761450
DA-51559
FS-10389
CS-0023769
- Mohamed NM, Makboul MA, et al. (2015). New pentacyclic triterpenoid from the roots of Lantana montevidensis (spreng.) briq. cultivated in Egypt. Planta Medica,2015,81-PC22. [View]
No compound-protein relationship available.
SMILES: C1CCCC(CC2)C1C(=CC3)C2C(C3C456)CCC4CC(CC5)OC6
Level: 0
Mol. Weight: 568.8 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.53
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.03
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 0.92
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.93
- Plasma Protein Binding
- 103.4
- 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
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.5
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.54
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 2.12
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- 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
- -4091.91
- Rat (Acute)
- 2.22
- Rat (Chronic Oral)
- 1.61
- Fathead Minnow
- 12.3
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 416.33
- Hydration Free Energy
- -2.82
- Log(D) at pH=7.4
- 4.43
- Log(P)
- 6.6
- Log S
- -6.75
- Log(Vapor Pressure)
- -10.87
- Melting Point
- 287.51
- pKa Acid
- 4.94
- pKa Basic
- 6.77
No predicted protein targets found for this compound.