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Transtaganolide C
- Family: Plantae - Apiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Compound With Unusual 7-Methoxy-4,5-Dihydro-3H-Oxepin-2-One Ring
Canonical Smiles | COC1=CC2=C[C@H]3C(=O)O[C@@]42[C@@H](C(=O)O1)[C@](C)(C=C)CC[C@H]4C3(C)C |
---|---|
InChI | InChI=1S/C20H24O5/c1-6-19(4)8-7-13-18(2,3)12-9-11-10-14(23-5)24-17(22)15(19)20(11,13)25-16(12)21/h6,9-10,12-13,15H,1,7-8H2,2-5H3/t12-,13-,15-,19+,20+/m0/s1 |
InChIKey | WEROHVUUBZUWOZ-MQEXTWSESA-N |
Formula | C20H24O5 |
HBA | 5 |
HBD | 0 |
MW | 344.41 |
Rotatable Bonds | 2 |
TPSA | 61.83 |
LogP | 3.13 |
Number Rings | 5 |
Number Aromatic Rings | 0 |
Heavy Atom Count | 25 |
Formal Charge | 0 |
Fraction CSP3 | 0.6 |
Exact Mass | 344.16 |
Number of Lipinski Rule Violations | 0 |
# | Species | Family | Kingdom | NCBI Taxonomy ID |
---|---|---|---|---|
1 | Thapsia transtagana | Apiaceae | Plantae | 512634 |
Showing of synonyms
Transtaganolide C
(1R,3S,6S,7S,13R)-6-ethenyl-10-methoxy-2,2,6-trimethyl-9,14-dioxatetracyclo(10.3.1.03,13.07,13)hexadeca-10,12(16)-diene-8,15-dione
(1R,3S,6S,7S,13R)-6-ethenyl-10-methoxy-2,2,6-trimethyl-9,14-dioxatetracyclo[10.3.1.03,13.07,13]hexadeca-10,12(16)-diene-8,15-dione
CHEMBL486793
No compound-protein relationship available.
SMILES: C123C4=CC(C(=O)O3)CC1CCCC2C(=O)OC=C4
Level: 0
Mol. Weight: 344.41 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.65
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.830
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.26
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.130
- Plasma Protein Binding
- 49.58
- 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
- Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 8.480
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.570
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.180
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.950
- Micronucleos
- Toxic
- 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
- -1.460
- Rat (Acute)
- 3.130
- Rat (Chronic Oral)
- 1.900
- Fathead Minnow
- 3.920
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Toxic
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 388.500
- Hydration Free Energy
- -4.700
- Log(D) at pH=7.4
- 2.620
- Log(P)
- 2.81
- Log S
- -4.76
- Log(Vapor Pressure)
- -6.74
- Melting Point
- 181.76
- pKa Acid
- 5.9
- pKa Basic
- 4.69