Select a section from the left sidebar
Echinocystic acid
- Family: Plantae - Tiliaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene
| Canonical Smiles | O[C@@H]1C[C@]2(C)C(=CC[C@H]3[C@@]2(C)CC[C@@H]2[C@]3(C)CC[C@@H](C2(C)C)O)[C@H]2[C@@]1(CCC(C2)(C)C)C(=O)O |
|---|---|
| InChI | InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22-,23+,27-,28+,29+,30+/m0/s1 |
| InChIKey | YKOPWPOFWMYZJZ-PRIAQAIDSA-N |
| Formula | C30H48O4 |
| HBA | 3 |
| HBD | 3 |
| MW | 472.71 |
| Rotatable Bonds | 1 |
| TPSA | 77.76 |
| LogP | 6.2 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.9 |
| Exact Mass | 472.36 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Glyphaea brevis | Tiliaceae | Plantae | 93769 |
Showing of synonyms
Echinocystic acid
510-30-5
UNII-L4DUW10YOF
L4DUW10YOF
EINECS 208-112-3
(4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-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
OLEAN-12-EN-28-OIC ACID, 3.BETA.,16.ALPHA.-DIHYDROXY-
OLEAN-12-EN-28-OIC ACID, 3,16-DIHYDROXY-, (3.BETA.,16.ALPHA.)-
Echinocystate
(3 beta,16 alpha)-3,16-dihydroxyolean-12-en-28-oic acid
OLEAN-12-EN-28-OIC ACID, 3BETA,16ALPHA-DIHYDROXY-
OLEAN-12-EN-28-OIC ACID, 3,16-DIHYDROXY-, (3BETA,16ALPHA)-
208-112-3
CHEBI:4747
CHEMBL230128
(3beta,16alpha)-3,16-Dihydroxyolean-12-en-28-oic acid
(4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
Echinocystic-acid
Echinocystic acid?
3,16-dihydroxyolean-12-en-28-oic acid
MFCD00017295
Echinocystic acid, >=95%
Echinocystic acid (Standard)
SCHEMBL42864
HY-N0271R
DTXSID70965278
HY-N0271
BDBM50235152
S3837
AKOS032962084
CCG-269473
CS-5397
FE65561
NS00044018
C08942
Q27106464
Z3251707616
(3.beta.,16.alpha.)-3,16-Dihydroxyolean-12-en-28-oic acid
Pubchem:
73309
Cas:
510-30-5
Gnps:
CCMSLIB00006490952
Zinc:
ZINC000004097828
Kegg Ligand:
C08942
Chebi:
4747
Nmrshiftdb2:
60020044
Chembl:
CHEMBL230128
Bindingdb:
50235152
CPRiL:
61503
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 472.71 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.47
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.78
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.67
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.62
- Plasma Protein Binding
- 90.12
- 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
- 2.36
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.24
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.46
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 4.38
- 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
- -116.33
- Rat (Acute)
- 2.46
- Rat (Chronic Oral)
- 2.36
- Fathead Minnow
- 3.98
- 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
- 459.86
- Hydration Free Energy
- -2.65
- Log(D) at pH=7.4
- 4.3
- Log(P)
- 6.57
- Log S
- -5.92
- Log(Vapor Pressure)
- -9.42
- Melting Point
- 284.89
- pKa Acid
- 5.27
- pKa Basic
- 8.3
No predicted protein targets found for this compound.