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Name |
Neopestalotin C
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Molecular Formula | C23H33NO5 | |
IUPAC Name* |
(3Z,5S)-3-[[(1S,2R,4aS,6R,8aR)-6-hydroxy-1,3,6-trimethyl-2-[(E)-prop-1-enyl]-2,4a,5,7,8,8a-hexahydronaphthalen-1-yl]-hydroxymethylidene]-5-[(1R)-1-hydroxyethyl]pyrrolidine-2,4-dione
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SMILES |
C/C=C/[C@@H]1C(=C[C@@H]2C[C@](CC[C@H]2[C@]1(C)/C(=C/3\C(=O)[C@@H](NC3=O)[C@@H](C)O)/O)(C)O)C
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InChI |
InChI=1S/C23H33NO5/c1-6-7-15-12(2)10-14-11-22(4,29)9-8-16(14)23(15,5)20(27)17-19(26)18(13(3)25)24-21(17)28/h6-7,10,13-16,18,25,27,29H,8-9,11H2,1-5H3,(H,24,28)/b7-6+,20-17-/t13-,14-,15-,16-,18+,22-,23-/m1/s1
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InChIKey |
SNXAKSRHGXBEES-OAEATYJWSA-N
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Synonyms |
Neopestalotin C
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CAS | NA | |
PubChem CID | 139586299 | |
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: | 403.5 | ALogp: | 2.5 |
HBD: | 4 | HBA: | 5 |
Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 107.0 | Aromatic Rings: | 3 |
Heavy Atoms: | 29 | QED Weighted: | 0.25 |
Caco-2 Permeability: | -5.228 | MDCK Permeability: | 0.00000585 |
Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.974 |
Human Intestinal Absorption (HIA): | 0.088 | 20% Bioavailability (F20%): | 0.875 |
30% Bioavailability (F30%): | 0.013 |
Blood-Brain-Barrier Penetration (BBB): | 0.027 | Plasma Protein Binding (PPB): | 94.35% |
Volume Distribution (VD): | 1.376 | Fu: | 4.80% |
CYP1A2-inhibitor: | 0.241 | CYP1A2-substrate: | 0.756 |
CYP2C19-inhibitor: | 0.195 | CYP2C19-substrate: | 0.252 |
CYP2C9-inhibitor: | 0.537 | CYP2C9-substrate: | 0.809 |
CYP2D6-inhibitor: | 0.579 | CYP2D6-substrate: | 0.138 |
CYP3A4-inhibitor: | 0.724 | CYP3A4-substrate: | 0.352 |
Clearance (CL): | 2.745 | Half-life (T1/2): | 0.616 |
hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.71 |
Drug-inuced Liver Injury (DILI): | 0.923 | AMES Toxicity: | 0.007 |
Rat Oral Acute Toxicity: | 0.463 | Maximum Recommended Daily Dose: | 0.313 |
Skin Sensitization: | 0.1 | Carcinogencity: | 0.019 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.012 |
Respiratory Toxicity: | 0.941 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC003021 | 0.747 | D04GJN | 0.261 | ||||
ENC003745 | 0.663 | D0P0HT | 0.252 | ||||
ENC003713 | 0.583 | D0E9KA | 0.252 | ||||
ENC003630 | 0.515 | D08PIQ | 0.250 | ||||
ENC002818 | 0.450 | D0W2EK | 0.248 | ||||
ENC005181 | 0.409 | D04ATM | 0.248 | ||||
ENC005182 | 0.409 | D0G8BV | 0.248 | ||||
ENC003602 | 0.388 | D0D1SG | 0.244 | ||||
ENC004028 | 0.364 | D06AEO | 0.244 | ||||
ENC003491 | 0.358 | D0KR5B | 0.244 |