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 IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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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:

*Note: the compound similarity was calculated by RDKIT.