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Inucrithmolide
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene Glycoside
Canonical Smiles | C/C=C(\C(=O)O[C@H]1CC=C([C@@H]2[C@@]1(C)[C@@H](OC(=O)C)C[C@@H]1[C@H]2OC(=O)[C@@H]1C)C)/C |
---|---|
InChI | InChI=1S/C22H30O6/c1-7-11(2)20(24)27-16-9-8-12(3)18-19-15(13(4)21(25)28-19)10-17(22(16,18)6)26-14(5)23/h7-8,13,15-19H,9-10H2,1-6H3/b11-7-/t13-,15+,16+,17+,18+,19-,22-/m1/s1 |
InChIKey | AIRAUUXPYGGOPL-ODCGHNENSA-N |
Formula | C22H30O6 |
HBA | 6 |
HBD | 0 |
MW | 390.48 |
Rotatable Bonds | 3 |
TPSA | 78.9 |
LogP | 3.35 |
Number Rings | 3 |
Number Aromatic Rings | 0 |
Heavy Atom Count | 28 |
Formal Charge | 0 |
Fraction CSP3 | 0.68 |
Exact Mass | 390.2 |
Number of Lipinski Rule Violations | 0 |
# | Species | Family | Kingdom | NCBI Taxonomy ID |
---|---|---|---|---|
1 | Inula crithmoides | Asteraceae | Plantae | 119182 |
Showing of synonyms
Inucrithmolide
- Mahmoud ZF, Salam NAA, et al. (1981). A carotane derivative and a eudesmanolide from Inula crithmoides. Phytochemistry,1981,20(4),735-738. [View]
No compound-protein relationship available.
SMILES: C1C(=O)OC(C12)C3C(CC2)CCC=C3
Level: 0
Mol. Weight: 390.48 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.56
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.7
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.25
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.69
- Plasma Protein Binding
- 64.16
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- 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
- Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 11.39
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.39
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.26
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.8
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -11.69
- Rat (Acute)
- 2.84
- Rat (Chronic Oral)
- 1.86
- Fathead Minnow
- 3.92
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 385.56
- Hydration Free Energy
- -4.87
- Log(D) at pH=7.4
- 2.57
- Log(P)
- 3.93
- Log S
- -4.41
- Log(Vapor Pressure)
- -7.1
- Melting Point
- 120.72
- pKa Acid
- 10.09
- pKa Basic
- 4.63
Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
---|---|---|---|---|---|
Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.8728 |
Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.8728 |
CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 3 | 0.8319 |
CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 3 | 0.8319 |
Retinol dehydratase | Q26490 | Q26490_SPOFR | Spodoptera frugiperda | 3 | 0.8317 |
Retinol dehydratase | Q26490 | Q26490_SPOFR | Spodoptera frugiperda | 3 | 0.8317 |
Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.7914 |
Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.7914 |
Aldo-keto reductase family 1 member C3 | P42330 | AK1C3_HUMAN | Homo sapiens | 3 | 0.7554 |
Aldo-keto reductase family 1 member C3 | P42330 | AK1C3_HUMAN | Homo sapiens | 3 | 0.7554 |
Retinol-binding protein 1 | P02696 | RET1_RAT | Rattus norvegicus | 3 | 0.7455 |
Retinol-binding protein 1 | P02696 | RET1_RAT | Rattus norvegicus | 3 | 0.7455 |
Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 3 | 0.7136 |
Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 3 | 0.7136 |
Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7095 |
Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7095 |
Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 3 | 0.7090 |
Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 3 | 0.7090 |
Nuclear receptor subfamily 1 group I member 2 | O75469 | NR1I2_HUMAN | Homo sapiens | 3 | 0.7083 |
Nuclear receptor subfamily 1 group I member 2 | O75469 | NR1I2_HUMAN | Homo sapiens | 3 | 0.7083 |
Integrin alpha-L | P20701 | ITAL_HUMAN | Homo sapiens | 3 | 0.7006 |
Integrin alpha-L | P20701 | ITAL_HUMAN | Homo sapiens | 3 | 0.7006 |