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Trichodimerol
- Family: Fungi - Trichocomaceae
- Kingdom: Fungi
-
Class: Heterocyclic
- Subclass: Heterotetracyclic
| Canonical Smiles | C/C=C/C=C/C(=C\1/C(=O)[C@@]2(C)[C@H]3/C(=C(\C=C\C=C\C)/O)/C(=O)[C@]4([C@@H]1[C@]1([C@]2(O)O[C@@]3([C@@]4(O1)O)C)C)C)/O |
|---|---|
| InChI | InChI=1S/C28H32O8/c1-7-9-11-13-15(29)17-19-23(3)22(32)18(16(30)14-12-10-8-2)20-24(4,21(17)31)28(34)25(19,5)35-27(23,33)26(20,6)36-28/h7-14,19-20,29-30,33-34H,1-6H3/b9-7+,10-8+,13-11+,14-12+,17-15-,18-16-/t19-,20-,23-,24-,25+,26+,27-,28-/m1/s1 |
| InChIKey | OFOUJHGWJJEVMF-SZJYFORJSA-N |
| Formula | C28H32O8 |
| HBA | 8 |
| HBD | 4 |
| MW | 496.56 |
| Rotatable Bonds | 4 |
| TPSA | 133.52 |
| LogP | 3.25 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 36 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.5 |
| Exact Mass | 496.21 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Penicillium species | Trichocomaceae | Fungi | 5073 |
Showing of synonyms
Trichodimerol
145174-90-9
CHEMBL4466322
(1S,3R,4R,6Z,7R,8S,10R,11R,13Z,14R)-3,10-dihydroxy-6,13-bis[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,4,8,11-tetramethyl-2,9-dioxapentacyclo[8.4.0.03,8.04,14.07,11]tetradecane-5,12-dione
BMS-182123
CHEBI:66261
CHEMBL1643641
BDBM50622723
Q15427960
2,4-Hexadien-1-one,1,1'-[(1r,3s,3ar,6r,7r,9ar,10s,12r)-1,3,3a,6,7,9a-hexahydro-1,5,9,12-tetrahydroxy-3,6,9a,10-tetramethyl-1,7,3,6-(methenoxymetheno)cycloocta[c]furan-4,8-diyl]bis-,(2e,2'e,4e,4'e)-
CPRiL:
191827
SMILES: C=C1C(=O)C(C(O2)C3O4)C(C(=C)C5=O)C2C4C5C13
Level: 0
Mol. Weight: 496.56 g/mol
Antitumor
Absorption
- Caco-2 (logPapp)
- -4.95
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.74
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -1.78
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.95
- Plasma Protein Binding
- 98.03
- 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
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 1.01
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.16
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.67
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 7.07
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Toxic
- NR-AR-LBD
- Toxic
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -366.21
- Rat (Acute)
- 4.04
- Rat (Chronic Oral)
- 3.2
- Fathead Minnow
- 4.2
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Toxic
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Toxic
General Properties
- Boiling Point
- 462.0
- Hydration Free Energy
- -2.91
- Log(D) at pH=7.4
- 2.3
- Log(P)
- 3.75
- Log S
- -4.05
- Log(Vapor Pressure)
- -9.34
- Melting Point
- 191.87
- pKa Acid
- 5.49
- pKa Basic
- 2.91