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Name |
Delta(6)-protoilludene
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Molecular Formula | C15H24 | |
IUPAC Name* |
(4aS,7aS,7bR)-3,6,6,7b-tetramethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene
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SMILES |
CC1=C2CC[C@@]2([C@H]3CC(C[C@H]3C1)(C)C)C
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InChI |
InChI=1S/C15H24/c1-10-7-11-8-14(2,3)9-13(11)15(4)6-5-12(10)15/h11,13H,5-9H2,1-4H3/t11-,13+,15+/m1/s1
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InChIKey |
FBSBGGJQVUYUDB-ZLDLUXBVSA-N
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Synonyms |
Delta(6)-protoilludene; 6-protoilludene; Delta6-Protoilludene; (4aS,7aS,7bR)-3,6,6,7b-tetramethyl-2,4,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]indene; Protoillud-6-ene; Delta2,4-protoilludene; CHEBI:68655; C20476; Q27137083; (3aS)-2,2,5,7beta-Tetramethyl-6,7-ethano-3aalpha,4,7,7aalpha-tetrahydroindan; (4aS,7aS,7bR)-3,6,6,7b-tetramethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene; (4aS,7aS,7bR)-3,6,6,7b-Tetramethyl-2,4,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[1,2-e]indene
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CAS | NA | |
PubChem CID | 15939655 | |
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: | 204.35 | ALogp: | 4.3 |
HBD: | 0 | HBA: | 0 |
Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 0.0 | Aromatic Rings: | 3 |
Heavy Atoms: | 15 | QED Weighted: | 0.485 |
Caco-2 Permeability: | -4.68 | MDCK Permeability: | 0.00001620 |
Pgp-inhibitor: | 0.973 | Pgp-substrate: | 0 |
Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.952 |
30% Bioavailability (F30%): | 0.092 |
Blood-Brain-Barrier Penetration (BBB): | 0.352 | Plasma Protein Binding (PPB): | 95.33% |
Volume Distribution (VD): | 3.408 | Fu: | 2.83% |
CYP1A2-inhibitor: | 0.357 | CYP1A2-substrate: | 0.757 |
CYP2C19-inhibitor: | 0.495 | CYP2C19-substrate: | 0.932 |
CYP2C9-inhibitor: | 0.311 | CYP2C9-substrate: | 0.676 |
CYP2D6-inhibitor: | 0.191 | CYP2D6-substrate: | 0.856 |
CYP3A4-inhibitor: | 0.357 | CYP3A4-substrate: | 0.313 |
Clearance (CL): | 12.654 | Half-life (T1/2): | 0.082 |
hERG Blockers: | 0.07 | Human Hepatotoxicity (H-HT): | 0.226 |
Drug-inuced Liver Injury (DILI): | 0.427 | AMES Toxicity: | 0.011 |
Rat Oral Acute Toxicity: | 0.034 | Maximum Recommended Daily Dose: | 0.256 |
Skin Sensitization: | 0.914 | Carcinogencity: | 0.373 |
Eye Corrosion: | 0.91 | Eye Irritation: | 0.923 |
Respiratory Toxicity: | 0.779 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC005894 | 0.475 | D0Z1XD | 0.275 | ||||
ENC005896 | 0.387 | D0H1QY | 0.273 | ||||
ENC005897 | 0.369 | D04GJN | 0.267 | ||||
ENC002989 | 0.367 | D04SFH | 0.267 | ||||
ENC002058 | 0.344 | D0G8BV | 0.265 | ||||
ENC004209 | 0.333 | D0I2SD | 0.253 | ||||
ENC005921 | 0.333 | D0K0EK | 0.250 | ||||
ENC004207 | 0.333 | D06XMU | 0.250 | ||||
ENC005924 | 0.321 | D0F1UL | 0.250 | ||||
ENC002886 | 0.316 | D07BSQ | 0.250 |