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Name |
decaturin B
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Molecular Formula | C30H35NO6 | |
IUPAC Name* |
(1S,2R,3'S,6S,7R,10R,12S)-3',12-dihydroxy-5,7,11,11-tetramethyl-6'-pyridin-3-ylspiro[13-oxatetracyclo[10.2.2.01,10.02,7]hexadec-4-ene-6,2'-3H-furo[3,2-c]pyran]-4'-one
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SMILES |
CC1=CC[C@H]2[C@]([C@]13[C@H](C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)(CC[C@@H]6[C@]27CC[C@@](C6(C)C)(OC7)O)C
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InChI |
InChI=1S/C30H35NO6/c1-17-7-8-22-27(4,10-9-21-26(2,3)29(34)12-11-28(21,22)16-35-29)30(17)24(32)23-20(37-30)14-19(36-25(23)33)18-6-5-13-31-15-18/h5-7,13-15,21-22,24,32,34H,8-12,16H2,1-4H3/t21-,22-,24-,27+,28+,29-,30+/m0/s1
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InChIKey |
TWFKYYSBMIGIGV-SCBNGLQJSA-N
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Synonyms |
decaturin B; CHEMBL517512; J1.890.257E; (1S,2R,3'S,6S,7R,10R,12S)-3',12-dihydroxy-5,7,11,11-tetramethyl-6'-pyridin-3-ylspiro[13-oxatetracyclo[10.2.2.01,10.02,7]hexadec-4-ene-6,2'-3H-furo[3,2-c]pyran]-4'-one
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CAS | NA | |
PubChem CID | 10896433 | |
ChEMBL ID | CHEMBL517512 |
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: | 505.6 | ALogp: | 3.0 |
HBD: | 2 | HBA: | 7 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Rejected |
Polar Surface Area: | 98.1 | Aromatic Rings: | 8 |
Heavy Atoms: | 37 | QED Weighted: | 0.515 |
Caco-2 Permeability: | -5.06 | MDCK Permeability: | 0.00001680 |
Pgp-inhibitor: | 0.247 | Pgp-substrate: | 0.95 |
Human Intestinal Absorption (HIA): | 0.019 | 20% Bioavailability (F20%): | 0.213 |
30% Bioavailability (F30%): | 0.777 |
Blood-Brain-Barrier Penetration (BBB): | 0.856 | Plasma Protein Binding (PPB): | 87.24% |
Volume Distribution (VD): | 2.438 | Fu: | 10.45% |
CYP1A2-inhibitor: | 0.099 | CYP1A2-substrate: | 0.925 |
CYP2C19-inhibitor: | 0.398 | CYP2C19-substrate: | 0.698 |
CYP2C9-inhibitor: | 0.606 | CYP2C9-substrate: | 0.036 |
CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.157 |
CYP3A4-inhibitor: | 0.909 | CYP3A4-substrate: | 0.63 |
Clearance (CL): | 9.715 | Half-life (T1/2): | 0.169 |
hERG Blockers: | 0.834 | Human Hepatotoxicity (H-HT): | 0.656 |
Drug-inuced Liver Injury (DILI): | 0.164 | AMES Toxicity: | 0.006 |
Rat Oral Acute Toxicity: | 0.959 | Maximum Recommended Daily Dose: | 0.982 |
Skin Sensitization: | 0.083 | Carcinogencity: | 0.481 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.01 |
Respiratory Toxicity: | 0.981 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC002412 | 0.776 | D02STN | 0.316 | ||||
ENC003611 | 0.750 | D06CNP | 0.299 | ||||
ENC002410 | 0.664 | D04GJN | 0.246 | ||||
ENC002411 | 0.641 | D0L2LS | 0.234 | ||||
ENC003423 | 0.603 | D0Z1XD | 0.231 | ||||
ENC002102 | 0.588 | D0U3GL | 0.222 | ||||
ENC003422 | 0.578 | D0V4WD | 0.222 | ||||
ENC002118 | 0.542 | D0I2SD | 0.220 | ||||
ENC005020 | 0.441 | D09IPV | 0.215 | ||||
ENC002192 | 0.432 | D0Q6NZ | 0.214 |