Natural Product: ENC003155

NPs Basic Information

Download MOL File
Name
Oxohygrolidin
Molecular Formula C34H54O7
IUPAC Name*
(3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(E,2S,3R,4S,8R,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
SMILES
CC[C@H]([C@H](C)/C=C/C(=O)[C@@H](C)[C@@H]([C@H](C)[C@@H]1[C@H](/C=C/C=C(/C[C@@H]([C@@H]([C@@H](/C=C(/C=C(/C(=O)O1)\C)\C)C)O)C)\C)OC)O)O
InChI
InChI=1S/C34H54O7/c1-11-28(35)22(4)15-16-29(36)26(8)32(38)27(9)33-30(40-10)14-12-13-20(2)17-23(5)31(37)24(6)18-21(3)19-25(7)34(39)41-33/h12-16,18-19,22-24,26-28,30-33,35,37-38H,11,17H2,1-10H3/b14-12+,16-15+,20-13+,21-18+,25-19+/t22-,23+,24-,26-,27+,28-,30+,31+,32+,33-/m1/s1
InChIKey
HBTGJJXCZRLXJW-YMGFNHCLSA-N
Synonyms
Oxohygrolidin; 98813-11-7; (3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(E,2S,3R,4S,8R,9R)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
CAS NA
PubChem CID 101421469
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Macrolides and analogues
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Macrolides and analogues

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 574.8 ALogp: 5.6
HBD: 3 HBA: 7
Rotatable Bonds: 9 Lipinski's rule of five: Rejected
Polar Surface Area: 113.0 Aromatic Rings: 1
Heavy Atoms: 41 QED Weighted: 0.239

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.736 MDCK Permeability: 0.00001360
Pgp-inhibitor: 0.998 Pgp-substrate: 0.993
Human Intestinal Absorption (HIA): 0.833 20% Bioavailability (F20%): 0.41
30% Bioavailability (F30%): 0.727

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.015 Plasma Protein Binding (PPB): 92.75%
Volume Distribution (VD): 2.376 Fu: 4.41%

ADMET: Metabolism

CYP1A2-inhibitor: 0.052 CYP1A2-substrate: 0.571
CYP2C19-inhibitor: 0.065 CYP2C19-substrate: 0.902
CYP2C9-inhibitor: 0.186 CYP2C9-substrate: 0.442
CYP2D6-inhibitor: 0.095 CYP2D6-substrate: 0.673
CYP3A4-inhibitor: 0.936 CYP3A4-substrate: 0.479

ADMET: Excretion

Clearance (CL): 8.294 Half-life (T1/2): 0.333

ADMET: Toxicity

hERG Blockers: 0.266 Human Hepatotoxicity (H-HT): 0.966
Drug-inuced Liver Injury (DILI): 0.578 AMES Toxicity: 0.013
Rat Oral Acute Toxicity: 0.116 Maximum Recommended Daily Dose: 0.891
Skin Sensitization: 0.537 Carcinogencity: 0.054
Eye Corrosion: 0.004 Eye Irritation: 0.013
Respiratory Toxicity: 0.665
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC002304 0.344 D07DIM 0.275
ENC003821 0.298 D0FX2Q 0.255
ENC003822 0.283 D05CHI 0.252
ENC004259 0.279 D0G3DL 0.242
ENC004255 0.279 D04ITO 0.242
ENC004261 0.275 D06LNW 0.240
ENC004257 0.268 D09YHJ 0.239
ENC004260 0.263 D06WTZ 0.237
ENC004229 0.257 D02RQU 0.227
ENC002888 0.255 D0G9IU 0.223
*Note: the compound similarity was calculated by RDKIT.