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Graveolide
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene Lactone
| Canonical Smiles | C=C1C(=O)O[C@@H]2[C@@H]1C[C@]1(C)C(=O)CC[C@H]1[C@@H](C2)C |
|---|---|
| InChI | InChI=1S/C15H20O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h8,10-12H,2,4-7H2,1,3H3/t8-,10-,11+,12+,15+/m1/s1 |
| InChIKey | DCKYPAZZUYXYTC-SCGWIAOYSA-N |
| Formula | C15H20O3 |
| HBA | 3 |
| HBD | 0 |
| MW | 248.32 |
| Rotatable Bonds | 0 |
| TPSA | 43.37 |
| LogP | 2.5 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.73 |
| Exact Mass | 248.14 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Dittrichia graveolens | Asteraceae | Plantae | 1532790 |
Showing of synonyms
Graveolide
CHEBI:69338
(3aS,5R,5aS,8aS,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione
(3aR,4aS,7aS,8R,9aS)-4a,8-dimethyl-3-methylidenedecahydroazuleno[6,5-b]furan-2,5-dione
(3aR,4aS,7aS,8R,9aS)-4a,8-dimethyl-3-methylidenedecahydroazuleno(6,5-b)furan-2,5-dione
(3aS,5R,5aS,8aS,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno(6,7-b)furan-2,8-dione
8-epi-Confertin
50334-39-9
110115-60-1
MEGxp0_001632
CHEMBL1911138
ACon0_000182
ACon1_000165
Graveolide (2,3-Dihydroaromaticin)
AKOS040734828
FS-8567
NCGC00180818-01
NCGC00180818-02
HY-159514
NS00094045
BRD-K63666533-001-01-1
Q27137679
Pubchem:
11043090
Cas:
50334-39-9
Gnps:
CCMSLIB00004697500
Zinc:
ZINC000031165899
Chebi:
69338
Nmrshiftdb2:
60073938
Metabolights:
MTBLC69338
Chembl:
CHEMBL1911138
No compound-protein relationship available.
SMILES: C=C1C(=O)OC(C12)CCC3C(C2)C(=O)CC3
Level: 0
Mol. Weight: 248.32 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.69
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.6
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.08
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.65
- Plasma Protein Binding
- 50.26
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- 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
- 14.04
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.08
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.03
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 3.91
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Toxic
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- 1.04
- Rat (Acute)
- 2.21
- Rat (Chronic Oral)
- 1.6
- Fathead Minnow
- 3.92
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Toxic
General Properties
- Boiling Point
- 327.03
- Hydration Free Energy
- -4.87
- Log(D) at pH=7.4
- 1.75
- Log(P)
- 1.59
- Log S
- -2.81
- Log(Vapor Pressure)
- -4.35
- Melting Point
- 131.03
- pKa Acid
- 9.69
- pKa Basic
- 5.61
No predicted protein targets found for this compound.