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Sphaeropsidin D
- Family: Fungi - Cypress
- Kingdom: Fungi
-
Class: Terpenoid
- Subclass: Diterpenoid
| Canonical Smiles | C=C[C@@]1(C)C[C@@H](O)[C@]2(C(=C1)C(=O)[C@@]1([C@@H]3[C@@]2(CCCC3(C)C)C(=O)O1)O)O |
|---|---|
| InChI | InChI=1S/C20H26O6/c1-5-17(4)9-11-13(22)20(25)14-16(2,3)7-6-8-18(14,15(23)26-20)19(11,24)12(21)10-17/h5,9,12,14,21,24-25H,1,6-8,10H2,2-4H3/t12-,14+,17-,18+,19+,20-/m1/s1 |
| InChIKey | RGMZNUAVQHIGNL-WSFBEDDRSA-N |
| Formula | C20H26O6 |
| HBA | 6 |
| HBD | 3 |
| MW | 362.42 |
| Rotatable Bonds | 1 |
| TPSA | 104.06 |
| LogP | 1.24 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.7 |
| Exact Mass | 362.17 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Sphaeropsis sapinea | Cypress | Fungi | 66738 |
Showing of synonyms
Sphaeropsidin D
(1R,2R,3R,5R,9S,10S)-5-ethenyl-2,3,9-trihydroxy-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-6-ene-8,15-dione
(1R,2R,3R,5R,9S,10S)-5-ethenyl-2,3,9-trihydroxy-5,11,11-trimethyl-16-oxatetracyclo(7.5.2.01,10.02,7)hexadec-6-ene-8,15-dione
443129-18-8
CHEBI:69496
CHEMBL1834676
Q27137835
Pubchem:
636779
Cas:
443129-18-8
Zinc:
ZINC000032296380
Chebi:
69496
Nmrshiftdb2:
70011323
Metabolights:
MTBLC69496
Chembl:
CHEMBL1834676
No compound-protein relationship available.
SMILES: C1CCCC(C123)C(OC2=O)C(=O)C=4C3CCCC4
Level: 0
Mol. Weight: 362.42 g/mol
Antimicrobial
Absorption
- Caco-2 (logPapp)
- -4.48
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.74
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.19
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.68
- Plasma Protein Binding
- 69.15
- 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
- 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
- 1.42
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.31
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.47
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.11
- 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
- -3.05
- Rat (Acute)
- 2.76
- Rat (Chronic Oral)
- 2.97
- Fathead Minnow
- 4.03
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 379.31
- Hydration Free Energy
- -8.93
- Log(D) at pH=7.4
- 2.09
- Log(P)
- 2.42
- Log S
- -3.12
- Log(Vapor Pressure)
- -8.47
- Melting Point
- 179.16
- pKa Acid
- 4.6
- pKa Basic
- 5.4