NPs Basic Information

Name
(3S,3aR,4S,6S,6aR,7E,10S,12R,13E,15R,15aR)-3-Benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylene-1-oxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-15-yl acetate
Molecular Formula C30H39NO5
IUPAC Name*
[(1R,2R,3E,5R,7S,11R,12S,14S,15R,16S)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate
SMILES
C[C@H]1CC=C[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2([C@@H](/C=C/[C@](C1)(C)O)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)O
InChI
InChI=1S/C30H39NO5/c1-18-10-9-13-23-27(33)20(3)19(2)26-24(16-22-11-7-6-8-12-22)31-28(34)30(23,26)25(36-21(4)32)14-15-29(5,35)17-18/h6-9,11-15,18-19,23-27,33,35H,3,10,16-17H2,1-2,4-5H3,(H,31,34)/b13-9?,15-14+/t18-,19+,23-,24-,25+,26-,27+,29-,30+/m0/s1
InChIKey
NAEWXXDGBKTIMN-QHHTXPBHSA-N
Synonyms
CYTOCHALASIN H; GLXC-26173; 53760-19-3; (3S,3aR,4S,6S,6aR,7E,10S,12R,13E,15R,15aR)-3-Benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylene-1-oxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-15-yl acetate
CAS 53760-19-3
PubChem CID 164946739
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Alkaloids and derivatives
      • Class: Cytochalasans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Cytochalasans

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: 493.6 ALogp: 3.4
HBD: 3 HBA: 5
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 95.9 Aromatic Rings: 4
Heavy Atoms: 36 QED Weighted: 0.428

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.289 MDCK Permeability: 0.00002340
Pgp-inhibitor: 0.009 Pgp-substrate: 0.953
Human Intestinal Absorption (HIA): 0.077 20% Bioavailability (F20%): 0.012
30% Bioavailability (F30%): 0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.609 Plasma Protein Binding (PPB): 72.29%
Volume Distribution (VD): 1.234 Fu: 19.28%

ADMET: Metabolism

CYP1A2-inhibitor: 0.037 CYP1A2-substrate: 0.113
CYP2C19-inhibitor: 0.633 CYP2C19-substrate: 0.528
CYP2C9-inhibitor: 0.609 CYP2C9-substrate: 0.102
CYP2D6-inhibitor: 0.038 CYP2D6-substrate: 0.084
CYP3A4-inhibitor: 0.902 CYP3A4-substrate: 0.248

ADMET: Excretion

Clearance (CL): 5.652 Half-life (T1/2): 0.255

ADMET: Toxicity

hERG Blockers: 0.03 Human Hepatotoxicity (H-HT): 0.487
Drug-inuced Liver Injury (DILI): 0.685 AMES Toxicity: 0.02
Rat Oral Acute Toxicity: 0.783 Maximum Recommended Daily Dose: 0.982
Skin Sensitization: 0.089 Carcinogencity: 0.042
Eye Corrosion: 0.003 Eye Irritation: 0.009
Respiratory Toxicity: 0.976
*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
ENC003331 0.823 D06CWH 0.286
ENC004026 0.818 D05VQI 0.262
ENC004243 0.810 D0V3ZA 0.261
ENC002261 0.786 D0SP3D 0.261
ENC003653 0.786 D0D7KC 0.257
ENC002763 0.768 D0TB8C 0.257
ENC001922 0.766 D01TSI 0.254
ENC002762 0.761 D09NNH 0.254
ENC006059 0.750 D0W7RJ 0.246
ENC004341 0.750 D0R1BD 0.246
*Note: the compound similarity was calculated by RDKIT.