Natural Product: ENC004029

NPs Basic Information

Download MOL File
Name
(13S)-12-acetyl-9,13,17-trihydroxy-5,10,16,21-tetramethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,16,18(23),20-nonaene-7,19-dione
Molecular Formula C30H26O10
IUPAC Name*
(13S)-12-acetyl-9,13,17-trihydroxy-5,10,16,21-tetramethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,16,18(23),20-nonaene-7,19-dione
SMILES
CC(=O)C1C2=C3C4=C(C[C@]1(C)O)C(=C(C5=C4C(=C6C3=C(C(=O)C=C6OC)C(=C2OC)O)C(=CC5=O)OC)O)OC
InChI
InChI=1S/C30H26O10/c1-10(31)25-24-22-16-11(9-30(25,2)36)28(39-5)26(34)17-12(32)7-14(37-3)19(21(16)17)20-15(38-4)8-13(33)18(23(20)22)27(35)29(24)40-6/h7-8,25,34-36H,9H2,1-6H3/t25?,30-/m0/s1
InChIKey
VANSZAOQCMTTPB-QNGSWNHHSA-N
Synonyms
hypocrellin a; 77029-83-5
CAS 77029-83-5
PubChem CID 146159720
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Perylenequinones
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Perylenequinones

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: 546.5 ALogp: 4.0
HBD: 3 HBA: 10
Rotatable Bonds: 5 Lipinski's rule of five: Rejected
Polar Surface Area: 149.0 Aromatic Rings: 6
Heavy Atoms: 40 QED Weighted: 0.217

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.995 MDCK Permeability: 0.00000944
Pgp-inhibitor: 0.65 Pgp-substrate: 0.916
Human Intestinal Absorption (HIA): 0.865 20% Bioavailability (F20%): 0
30% Bioavailability (F30%): 0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.005 Plasma Protein Binding (PPB): 71.94%
Volume Distribution (VD): 0.969 Fu: 44.20%

ADMET: Metabolism

CYP1A2-inhibitor: 0.089 CYP1A2-substrate: 0.992
CYP2C19-inhibitor: 0.022 CYP2C19-substrate: 0.868
CYP2C9-inhibitor: 0.351 CYP2C9-substrate: 0.844
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.193
CYP3A4-inhibitor: 0.061 CYP3A4-substrate: 0.236

ADMET: Excretion

Clearance (CL): 1.488 Half-life (T1/2): 0.294

ADMET: Toxicity

hERG Blockers: 0.028 Human Hepatotoxicity (H-HT): 0.12
Drug-inuced Liver Injury (DILI): 0.815 AMES Toxicity: 0.189
Rat Oral Acute Toxicity: 0.109 Maximum Recommended Daily Dose: 0.056
Skin Sensitization: 0.148 Carcinogencity: 0.013
Eye Corrosion: 0.004 Eye Irritation: 0.569
Respiratory Toxicity: 0.055
*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
ENC001117 0.742 D09DHY 0.333
ENC003190 0.728 D06GCK 0.321
ENC001454 0.726 D02LZB 0.307
ENC001118 0.674 D01XWG 0.263
ENC001491 0.554 D03RTK 0.263
ENC003042 0.443 D01FFA 0.255
ENC000984 0.430 D0C1SF 0.254
ENC003149 0.430 D0V8HJ 0.246
ENC003048 0.421 D07VLY 0.244
ENC001501 0.409 D0C9XJ 0.244
*Note: the compound similarity was calculated by RDKIT.