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Name |
30-Hydroxyechinulin
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Molecular Formula | C29H39N3O3 | |
IUPAC Name* |
(3S,6S)-3-[[7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione
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SMILES |
C[C@H]1C(=O)N[C@H](C(=O)N1)CC2=C(NC3=C(C=C(C=C23)CC=C(C)C)C/C=C(/C)\CO)C(C)(C)C=C
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InChI |
InChI=1S/C29H39N3O3/c1-8-29(6,7)26-23(15-24-28(35)30-19(5)27(34)31-24)22-14-20(11-9-17(2)3)13-21(25(22)32-26)12-10-18(4)16-33/h8-10,13-14,19,24,32-33H,1,11-12,15-16H2,2-7H3,(H,30,35)(H,31,34)/b18-10-/t19-,24-/m0/s1
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InChIKey |
MVKGYZYBPOAFAE-CAASMHESSA-N
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Synonyms |
30-hydroxyechinulin
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CAS | NA | |
PubChem CID | 139590421 | |
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: | 477.6 | ALogp: | 5.8 |
HBD: | 4 | HBA: | 3 |
Rotatable Bonds: | 9 | Lipinski's rule of five: | Rejected |
Polar Surface Area: | 94.2 | Aromatic Rings: | 3 |
Heavy Atoms: | 35 | QED Weighted: | 0.393 |
Caco-2 Permeability: | -4.945 | MDCK Permeability: | 0.00000921 |
Pgp-inhibitor: | 0.784 | Pgp-substrate: | 0.145 |
Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.996 |
30% Bioavailability (F30%): | 0.93 |
Blood-Brain-Barrier Penetration (BBB): | 0.162 | Plasma Protein Binding (PPB): | 98.26% |
Volume Distribution (VD): | 0.995 | Fu: | 1.15% |
CYP1A2-inhibitor: | 0.121 | CYP1A2-substrate: | 0.126 |
CYP2C19-inhibitor: | 0.688 | CYP2C19-substrate: | 0.095 |
CYP2C9-inhibitor: | 0.646 | CYP2C9-substrate: | 0.205 |
CYP2D6-inhibitor: | 0.802 | CYP2D6-substrate: | 0.542 |
CYP3A4-inhibitor: | 0.948 | CYP3A4-substrate: | 0.504 |
Clearance (CL): | 3.004 | Half-life (T1/2): | 0.632 |
hERG Blockers: | 0.061 | Human Hepatotoxicity (H-HT): | 0.489 |
Drug-inuced Liver Injury (DILI): | 0.656 | AMES Toxicity: | 0.007 |
Rat Oral Acute Toxicity: | 0.811 | Maximum Recommended Daily Dose: | 0.683 |
Skin Sensitization: | 0.193 | Carcinogencity: | 0.035 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
Respiratory Toxicity: | 0.978 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC003867 | 1.000 | D0Q0PR | 0.209 | ||||
ENC000859 | 0.870 | D03VFL | 0.201 | ||||
ENC002896 | 0.810 | D0W7WC | 0.193 | ||||
ENC002069 | 0.673 | D06BLQ | 0.191 | ||||
ENC002068 | 0.657 | D0O6KE | 0.186 | ||||
ENC004457 | 0.612 | D0NG7O | 0.183 | ||||
ENC005008 | 0.582 | D05XQE | 0.183 | ||||
ENC003796 | 0.575 | D06FVX | 0.183 | ||||
ENC002460 | 0.487 | D0R0MW | 0.182 | ||||
ENC002631 | 0.477 | D0L7AS | 0.182 |