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(6S,7S,10R)-3-oxo-di-nor-eudesm-4-en-6α-hydroxy-11-oic acid
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene
| Canonical Smiles | OC(=O)[C@@H]1CC[C@@]2(C(=C(C)C(=O)CC2)[C@H]1O)C |
|---|---|
| InChI | InChI=1S/C13H18O4/c1-7-9(14)4-6-13(2)5-3-8(12(16)17)11(15)10(7)13/h8,11,15H,3-6H2,1-2H3,(H,16,17)/t8-,11+,13+/m1/s1 |
| InChIKey | NECZMYHVLGJBON-WLTAIBSBSA-N |
| Formula | C13H18O4 |
| HBA | 3 |
| HBD | 2 |
| MW | 238.28 |
| Rotatable Bonds | 1 |
| TPSA | 74.6 |
| LogP | 1.53 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.69 |
| Exact Mass | 238.12 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Crepis sancta | Asteraceae | Plantae | — |
Showing of synonyms
(6S,7S,10R)-3-oxo-di-nor-eudesm-4-en-6α-hydroxy-11-oic acid
No compound-protein relationship available.
SMILES: C1CCCC(C1=2)CCC(=O)C2
Level: 0
Mol. Weight: 238.28 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.45
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.73
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.94
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.47
- Plasma Protein Binding
- 48.84
- 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
- Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 3.1
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.09
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.25
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 2.56
- 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
- Safe
- T. Pyriformis
- 0.0
- Rat (Acute)
- 1.93
- Rat (Chronic Oral)
- 2.08
- Fathead Minnow
- 3.72
- 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
- 301.57
- Hydration Free Energy
- -8.53
- Log(D) at pH=7.4
- -1.11
- Log(P)
- 0.7
- Log S
- -1.94
- Log(Vapor Pressure)
- -7.49
- Melting Point
- 196.56
- pKa Acid
- 3.32
- pKa Basic
- 7.0
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Branched-chain-amino-acid aminotransferase, mitochondrial | O15382 | BCAT2_HUMAN | Homo sapiens | 3 | 0.9451 |
| N-acyl-aromatic-L-amino acid amidohydrolase (carboxylate-forming) | Q91XE4 | ACY3_MOUSE | Mus musculus | 3 | 0.7483 |
| Phospholipase A2, major isoenzyme | P00592 | PA21B_PIG | Sus scrofa | 3 | 0.7371 |
| Lactaldehyde dehydrogenase | P25553 | ALDA_ECOLI | Escherichia coli | 3 | 0.7259 |
| Adenylate cyclase type 5 | P30803 | ADCY5_CANLF | Canis lupus familiaris | 3 | 0.7231 |
| Adenylate cyclase type 5 | P30803 | ADCY5_CANLF | Canis lupus familiaris | 3 | 0.7189 |