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Gypsogenic acid
- Family: Plantae - Caryophyllaceae
- Kingdom: Plantae
- Class: Saponin
| Canonical Smiles | OC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H]([C@@]1(C)C(=O)O)O)(C)C |
|---|---|
| InChI | InChI=1S/C30H46O5/c1-25(2)13-15-30(24(34)35)16-14-27(4)18(19(30)17-25)7-8-20-26(3)11-10-22(31)29(6,23(32)33)21(26)9-12-28(20,27)5/h7,19-22,31H,8-17H2,1-6H3,(H,32,33)(H,34,35)/t19-,20+,21+,22-,26+,27+,28+,29-,30-/m0/s1 |
| InChIKey | PAIBKVQNJKUVCE-JUENUIDLSA-N |
| Formula | C30H46O5 |
| HBA | 3 |
| HBD | 3 |
| MW | 486.69 |
| Rotatable Bonds | 2 |
| TPSA | 94.83 |
| LogP | 6.3 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.87 |
| Exact Mass | 486.33 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Gypsophila capillaris | Caryophyllaceae | Plantae | 1423385 |
Showing of synonyms
Gypsogenic acid
5143-05-5
Acanjapogenin G
CHEBI:71531
Gypsogeninic acid
(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
3beta-hydroxyolean-12-ene-23,28-dioic acid
(3beta)-3-hydroxyolean-12-ene-23,28-dioic acid
CHEMBL2386654
SCHEMBL1045684
BDBM50531258
FG45945
LMPR0106150032
CS-0644001
Q27139687
Pubchem:
15560324
Cas:
5143-05-5
Gnps:
CCMSLIB00010008008
Zinc:
ZINC000034582550
Chebi:
71531
Nmrshiftdb2:
60078213
Metabolights:
MTBLC71531
Chembl:
CHEMBL2386654
Bindingdb:
50531258
CPRiL:
424070
SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 486.69 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.65
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.84
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.45
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.77
- Plasma Protein Binding
- 94.8
- 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
- 0.66
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.04
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.72
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 3.01
- 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
- -199.63
- Rat (Acute)
- 2.24
- Rat (Chronic Oral)
- 2.76
- Fathead Minnow
- 3.88
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 459.84
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 2.05
- Log(P)
- 5.84
- Log S
- -5.95
- Log(Vapor Pressure)
- -11.37
- Melting Point
- 300.18
- pKa Acid
- 3.37
- pKa Basic
- 8.43
No predicted protein targets found for this compound.