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Name |
Tricycloalternarene H
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Molecular Formula | C21H28O5 | |
IUPAC Name* |
6-(7-hydroxy-3a-methyl-8-oxo-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-1-yl)-2-methylhept-2-enoicacid
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SMILES |
CC(=CCCC(C)C1=CCC2(C)OC3=C(CC12)C(=O)C(O)CC3)C(=O)O
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InChI |
InChI=1S/C21H28O5/c1-12(5-4-6-13(2)20(24)25)14-9-10-21(3)16(14)11-15-18(26-21)8-7-17(22)19(15)23/h6,9,12,16-17,22H,4-5,7-8,10-11H2,1-3H3,(H,24,25)/b13-6-/t12?,16-,17+,21+/m0/s1
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InChIKey |
YHNVJMCINAHYRP-AXGOTUIISA-N
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Synonyms |
NA
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CAS | NA | |
PubChem CID | NA | |
ChEMBL ID | NA |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
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Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
Molecular Weight: | 360.45 | ALogp: | 3.5 |
HBD: | 2 | HBA: | 4 |
Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 83.8 | Aromatic Rings: | 3 |
Heavy Atoms: | 26 | QED Weighted: | 0.565 |
Caco-2 Permeability: | -5.024 | MDCK Permeability: | 0.00001990 |
Pgp-inhibitor: | 0.037 | Pgp-substrate: | 0.002 |
Human Intestinal Absorption (HIA): | 0.02 | 20% Bioavailability (F20%): | 0.019 |
30% Bioavailability (F30%): | 0.011 |
Blood-Brain-Barrier Penetration (BBB): | 0.059 | Plasma Protein Binding (PPB): | 98.88% |
Volume Distribution (VD): | 0.255 | Fu: | 1.83% |
CYP1A2-inhibitor: | 0.133 | CYP1A2-substrate: | 0.896 |
CYP2C19-inhibitor: | 0.032 | CYP2C19-substrate: | 0.177 |
CYP2C9-inhibitor: | 0.355 | CYP2C9-substrate: | 0.234 |
CYP2D6-inhibitor: | 0.29 | CYP2D6-substrate: | 0.221 |
CYP3A4-inhibitor: | 0.031 | CYP3A4-substrate: | 0.142 |
Clearance (CL): | 9.852 | Half-life (T1/2): | 0.821 |
hERG Blockers: | 0.04 | Human Hepatotoxicity (H-HT): | 0.702 |
Drug-inuced Liver Injury (DILI): | 0.046 | AMES Toxicity: | 0.008 |
Rat Oral Acute Toxicity: | 0.035 | Maximum Recommended Daily Dose: | 0.217 |
Skin Sensitization: | 0.929 | Carcinogencity: | 0.354 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.019 |
Respiratory Toxicity: | 0.695 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC004443 | ![]() |
0.795 | D04ATM | ![]() |
0.239 | ||
ENC001868 | ![]() |
0.795 | D02CNR | ![]() |
0.233 | ||
ENC005805 | ![]() |
0.795 | D0S8LV | ![]() |
0.231 | ||
ENC003212 | ![]() |
0.647 | D01CKY | ![]() |
0.228 | ||
ENC003577 | ![]() |
0.644 | D0T2PL | ![]() |
0.224 | ||
ENC003124 | ![]() |
0.640 | D08SVH | ![]() |
0.224 | ||
ENC001869 | ![]() |
0.628 | D0F2AK | ![]() |
0.221 | ||
ENC005807 | ![]() |
0.628 | D04VIS | ![]() |
0.219 | ||
ENC003211 | ![]() |
0.505 | D02VPX | ![]() |
0.218 | ||
ENC003123 | ![]() |
0.500 | D02ZGI | ![]() |
0.214 |