Select a section from the left sidebar
Moronic acid
- Family: Plantae - Anacardiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Pentacyclic Triterpene
| Canonical Smiles | OC(=O)[C@]12CC[C@@]3([C@@H](C2=CC(CC1)(C)C)CC[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C |
|---|---|
| InChI | InChI=1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h18-19,21-22H,8-17H2,1-7H3,(H,32,33)/t19-,21+,22-,27+,28-,29-,30+/m1/s1 |
| InChIKey | UMYJVVZWBKIXQQ-QALSDZMNSA-N |
| Formula | C30H46O3 |
| HBA | 2 |
| HBD | 1 |
| MW | 454.7 |
| Rotatable Bonds | 1 |
| TPSA | 54.37 |
| LogP | 7.44 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.87 |
| Exact Mass | 454.34 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Micronychia tsiramiramy | Anacardiaceae | Plantae | 289725 |
Showing of synonyms
Moronic acid
6713-27-5
Moronicacid
3-Oxoolean-18-en-28-oic acid
(4aS,6aR,6aR,6bR,8aR,12aR,14aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid
XW8W7HC4JK
AMBRONIC ACID
CHEBI:30815
(+)-MORONIC ACID
DTXSID30891948
OLEAN-18-EN-28-OIC ACID, 3-OXO-
(4aS,6aR,6bR,8aR,12aR,12bR,14aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-icosahydropicene-4a-carboxylic acid
DTXCID001031460
2,2,6a,6b,9,9,12a-Heptamethyl-10-oxo-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-icosahydropicene-4a-carboxylate
MLS000563430
SMR000232278
UNII-XW8W7HC4JK
MLS000728508
SCHEMBL324972
CHEMBL472646
Cid_489941
BDBM54263
GAA71327
HY-N3242
MFCD11113464
AKOS032948476
FS-8943
LMPR0106150002
NCGC00247448-01
NCGC00247448-02
DA-55640
CS-0023704
M2610
Q6913266
(4aS,6aR,6aR,6bR,8aR,12aR,14aS)-10-keto-2,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid
(4aS,6aR,6aR,6bR,8aR,12aR,14aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxidanylidene-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid
(4aS,6aR,6bR,8aR,12aR,12bR,14aS)-2,2,6a,6b,9,9,12a-Heptamethyl-10-oxo-3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-octadecahydro-2H-picene-4a-carboxylic acid
- Razakarivony A, Lenta B, et al. (2016). Long-chain alkyl substituted gentisic acid and benzoquinone derivatives from the root of Micronychia tsiramiramy (Anacardiaceae). Z. Naturforsch. 2016; 71(4)b: 297–303. [View]
Pubchem:
489941
Cas:
6713-27-5
Zinc:
ZINC000008829452
Chebi:
30815
Nmrshiftdb2:
60058835
Metabolights:
MTBLC30815
Chembl:
CHEMBL472646
Comptox:
DTXSID30891948
Bindingdb:
54263
CPRiL:
177236
SMILES: C1CCCC2CCC(C3C=12)C4C(CC3)C5C(CC4)CC(=O)CC5
Level: 0
Mol. Weight: 454.7 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.22
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.8
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.09
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 2.07
- Plasma Protein Binding
- 97.84
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- 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
- Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 2.35
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.52
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.55
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 2.83
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- 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
- -79.02
- Rat (Acute)
- 2.24
- Rat (Chronic Oral)
- 1.44
- Fathead Minnow
- 3.83
- 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
- 466.0
- Hydration Free Energy
- -3.17
- Log(D) at pH=7.4
- 4.92
- Log(P)
- 6.54
- Log S
- -5.98
- Log(Vapor Pressure)
- -9.01
- Melting Point
- 264.06
- pKa Acid
- 6.05
- pKa Basic
- 8.46
No predicted protein targets found for this compound.