NPs Basic Information

Name
(3E,5E,8S,11E,13E,16S)-8,16-bis[(E,2S,3R,4S,8R,9R)-8-ethyl-3,9-dihydroxy-4-methyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
Molecular Formula C42H64O10
IUPAC Name*
(3E,5E,8S,11E,13E,16S)-8,16-bis[(E,2S,3R,4S,8R,9R)-8-ethyl-3,9-dihydroxy-4-methyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
SMILES
CC[C@@H]([C@H](O)C)/C=C/C(=O)[C@H]([C@H](O)[C@@H]([C@H]1OC(=O)/C=C/C=C/C([C@H](OC(=O)/C=C/C=C/C1C)[C@H]([C@@H](O)[C@@H](C(=O)/C=C/[C@H]([C@H](O)C)CC)C)C)C)C)C
InChI
InChI=1S/C42H64O10/c1-11-33(31(9)43)21-23-35(45)27(5)39(49)29(7)41-25(3)17-13-15-20-38(48)52-42(26(4)18-14-16-19-37(47)51-41)30(8)40(50)28(6)36(46)24-22-34(12-2)32(10)44/h13-34,39-44,49-50H,11-12H2,1-10H3/b17-13+,18-14+,19-16+,20-15+,23-21+,24-22+/t25?,26?,27-,28-,29+,30+,31-,32-,33-,34-,39+,40+,41+,42+/m1/s1
InChIKey
JVUXDWXWTYQXKG-AHYPAQGRSA-N
Synonyms
Efomycin M
CAS NA
PubChem CID 14634401
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

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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

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NPs Physi-Chem Properties

Molecular Weight: 728.9 ALogp: 6.8
HBD: 4 HBA: 10
Rotatable Bonds: 16 Lipinski's rule of five: Rejected
Polar Surface Area: 168.0 Aromatic Rings: 1
Heavy Atoms: 52 QED Weighted: 0.113

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.901 MDCK Permeability: 0.00003390
Pgp-inhibitor: 1 Pgp-substrate: 0.937
Human Intestinal Absorption (HIA): 0.968 20% Bioavailability (F20%): 0.163
30% Bioavailability (F30%): 0.979

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.037 Plasma Protein Binding (PPB): 96.50%
Volume Distribution (VD): 2.216 Fu: 3.14%

ADMET: Metabolism

CYP1A2-inhibitor: 0.032 CYP1A2-substrate: 0.028
CYP2C19-inhibitor: 0.009 CYP2C19-substrate: 0.788
CYP2C9-inhibitor: 0.009 CYP2C9-substrate: 0.107
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.041
CYP3A4-inhibitor: 0.824 CYP3A4-substrate: 0.838

ADMET: Excretion

Clearance (CL): 2.9 Half-life (T1/2): 0.441

ADMET: Toxicity

hERG Blockers: 0.411 Human Hepatotoxicity (H-HT): 0.567
Drug-inuced Liver Injury (DILI): 0.176 AMES Toxicity: 0.011
Rat Oral Acute Toxicity: 0.649 Maximum Recommended Daily Dose: 0.964
Skin Sensitization: 0.528 Carcinogencity: 0.442
Eye Corrosion: 0.003 Eye Irritation: 0.007
Respiratory Toxicity: 0.97
*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.