Natural Product: ENC002707

NPs Basic Information

Download MOL File
Name
Asporyzin C
Molecular Formula C28H39NO2
IUPAC Name*
(1S,12S,15R,16S,17S,20S)-16-[(E)-4-hydroxy-4-methylpent-2-enyl]-1,16,20-trimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-ol
SMILES
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@H]3[C@@]2(C4=C(C3)C5=CC=CC=C5N4)C)(C)C/C=C/C(C)(C)O)O
InChI
InChI=1S/C28H39NO2/c1-25(2,31)14-8-15-26(3)22-12-11-18-17-20-19-9-6-7-10-21(19)29-24(20)28(18,5)27(22,4)16-13-23(26)30/h6-10,14,18,22-23,29-31H,11-13,15-17H2,1-5H3/b14-8+/t18-,22-,23-,26-,27-,28+/m0/s1
InChIKey
UCZDOMMSHDUFIK-TWQPBVKTSA-N
Synonyms
Asporyzin C; CHEMBL1258978; J3.637.464K
CAS NA
PubChem CID 46945861
ChEMBL ID CHEMBL1258978
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Diterpenoids
          • Direct Parent: Diterpenoids

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: 421.6 ALogp: 5.9
HBD: 3 HBA: 2
Rotatable Bonds: 3 Lipinski's rule of five: Rejected
Polar Surface Area: 56.2 Aromatic Rings: 5
Heavy Atoms: 31 QED Weighted: 0.534

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.856 MDCK Permeability: 0.00002710
Pgp-inhibitor: 0.978 Pgp-substrate: 0.343
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.375
30% Bioavailability (F30%): 0.903

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.424 Plasma Protein Binding (PPB): 98.49%
Volume Distribution (VD): 0.778 Fu: 2.42%

ADMET: Metabolism

CYP1A2-inhibitor: 0.321 CYP1A2-substrate: 0.361
CYP2C19-inhibitor: 0.256 CYP2C19-substrate: 0.806
CYP2C9-inhibitor: 0.348 CYP2C9-substrate: 0.749
CYP2D6-inhibitor: 0.896 CYP2D6-substrate: 0.616
CYP3A4-inhibitor: 0.942 CYP3A4-substrate: 0.612

ADMET: Excretion

Clearance (CL): 7.235 Half-life (T1/2): 0.177

ADMET: Toxicity

hERG Blockers: 0.644 Human Hepatotoxicity (H-HT): 0.311
Drug-inuced Liver Injury (DILI): 0.03 AMES Toxicity: 0.004
Rat Oral Acute Toxicity: 0.917 Maximum Recommended Daily Dose: 0.943
Skin Sensitization: 0.691 Carcinogencity: 0.81
Eye Corrosion: 0.004 Eye Irritation: 0.034
Respiratory Toxicity: 0.978
*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
ENC001931 0.717 D0H4JM 0.288
ENC004710 0.667 D0Q6NZ 0.256
ENC000857 0.632 D08QKJ 0.252
ENC003933 0.607 D01JGV 0.248
ENC003874 0.589 D0U7GP 0.248
ENC005883 0.583 D04VIS 0.242
ENC003172 0.573 D0H2JP 0.241
ENC005989 0.573 D06AWE 0.241
ENC005406 0.573 D02VPX 0.239
ENC003932 0.565 D04RLY 0.237
*Note: the compound similarity was calculated by RDKIT.