Natural Product: ENC002412

NPs Basic Information

Download MOL File
Name
decaturin C
Molecular Formula C30H35NO5
IUPAC Name*
(1S,2R,6S,7R,10R,12S)-12-hydroxy-5,7,11,11-tetramethyl-6'-pyridin-3-ylspiro[13-oxatetracyclo[10.2.2.01,10.02,7]hexadec-4-ene-6,2'-3H-furo[3,2-c]pyran]-4'-one
SMILES
CC1=CC[C@H]2[C@]([C@]13CC4=C(O3)C=C(OC4=O)C5=CN=CC=C5)(CC[C@@H]6[C@]27CC[C@@](C6(C)C)(OC7)O)C
InChI
InChI=1S/C30H35NO5/c1-18-7-8-24-27(4,10-9-23-26(2,3)30(33)12-11-28(23,24)17-34-30)29(18)15-20-22(36-29)14-21(35-25(20)32)19-6-5-13-31-16-19/h5-7,13-14,16,23-24,33H,8-12,15,17H2,1-4H3/t23-,24-,27+,28+,29-,30-/m0/s1
InChIKey
VVYVYDOUCPUFSI-XHVWOXFNSA-N
Synonyms
decaturin C; CHEMBL517063
CAS NA
PubChem CID 21593948
ChEMBL ID CHEMBL517063
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Naphthopyrans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Naphthopyrans

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: 489.6 ALogp: 4.1
HBD: 1 HBA: 6
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 77.9 Aromatic Rings: 8
Heavy Atoms: 36 QED Weighted: 0.529

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.064 MDCK Permeability: 0.00001760
Pgp-inhibitor: 0.632 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.014 20% Bioavailability (F20%): 0.136
30% Bioavailability (F30%): 0.514

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.548 Plasma Protein Binding (PPB): 94.57%
Volume Distribution (VD): 2.62 Fu: 5.03%

ADMET: Metabolism

CYP1A2-inhibitor: 0.261 CYP1A2-substrate: 0.889
CYP2C19-inhibitor: 0.72 CYP2C19-substrate: 0.624
CYP2C9-inhibitor: 0.843 CYP2C9-substrate: 0.084
CYP2D6-inhibitor: 0.063 CYP2D6-substrate: 0.392
CYP3A4-inhibitor: 0.947 CYP3A4-substrate: 0.585

ADMET: Excretion

Clearance (CL): 10.307 Half-life (T1/2): 0.164

ADMET: Toxicity

hERG Blockers: 0.56 Human Hepatotoxicity (H-HT): 0.489
Drug-inuced Liver Injury (DILI): 0.227 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.13 Maximum Recommended Daily Dose: 0.919
Skin Sensitization: 0.161 Carcinogencity: 0.179
Eye Corrosion: 0.003 Eye Irritation: 0.009
Respiratory Toxicity: 0.947
*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
ENC002080 0.776 D02STN 0.311
ENC002102 0.746 D06CNP 0.303
ENC003423 0.724 D04GJN 0.241
ENC003422 0.709 D0Z1XD 0.235
ENC002118 0.695 D09IPV 0.227
ENC003611 0.588 D0U3GL 0.226
ENC002410 0.515 D0V4WD 0.224
ENC002411 0.496 D0I2SD 0.223
ENC005020 0.470 D08QKJ 0.223
ENC002192 0.459 D0L2LS 0.219
*Note: the compound similarity was calculated by RDKIT.