Natural Product: ENC003329

NPs Basic Information

Download MOL File
Name
(2S,3R,6S,8R,9R,12S,15S,20S,21S,23S)-21-(2-hydroxypropan-2-yl)-2,3,24,24-tetramethyl-8-prop-1-en-2-yl-7-oxa-29-azaoctacyclo[15.12.0.02,15.03,12.06,11.018,28.019,25.020,23]nonacosa-1(17),10,18(28),19(25),26-pentaene-9,12-diol
Molecular Formula C37H49NO4
IUPAC Name*
(2S,3R,6S,8R,9R,12S,15S,20S,21S,23S)-21-(2-hydroxypropan-2-yl)-2,3,24,24-tetramethyl-8-prop-1-en-2-yl-7-oxa-29-azaoctacyclo[15.12.0.02,15.03,12.06,11.018,28.019,25.020,23]nonacosa-1(17),10,18(28),19(25),26-pentaene-9,12-diol
SMILES
CC(=C)[C@@H]1[C@@H](C=C2[C@@H](O1)CC[C@]3([C@]2(CC[C@@H]4[C@@]3(C5=C(C4)C6=C(N5)C=CC7=C6[C@H]8[C@@H](C7(C)C)C[C@@H]8C(C)(C)O)C)O)C)O
InChI
InChI=1S/C37H49NO4/c1-18(2)31-26(39)17-22-27(42-31)12-13-35(7)36(8)19(11-14-37(22,35)41)15-20-28-25(38-32(20)36)10-9-21-30(28)29-23(33(21,3)4)16-24(29)34(5,6)40/h9-10,17,19,23-24,26-27,29,31,38-41H,1,11-16H2,2-8H3/t19-,23-,24-,26+,27-,29-,31+,35+,36+,37+/m0/s1
InChIKey
XGLAABAXPYURRZ-WDMOMHLCSA-N
Synonyms
PC-M4
CAS NA
PubChem CID 122394030
ChEMBL ID NA
*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: 571.8 ALogp: 5.4
HBD: 4 HBA: 4
Rotatable Bonds: 2 Lipinski's rule of five: Rejected
Polar Surface Area: 85.7 Aromatic Rings: 8
Heavy Atoms: 42 QED Weighted: 0.318

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.232 MDCK Permeability: 0.00001200
Pgp-inhibitor: 0.995 Pgp-substrate: 0.85
Human Intestinal Absorption (HIA): 0.048 20% Bioavailability (F20%): 0.851
30% Bioavailability (F30%): 0.303

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.793 Plasma Protein Binding (PPB): 89.19%
Volume Distribution (VD): 2.253 Fu: 7.14%

ADMET: Metabolism

CYP1A2-inhibitor: 0.048 CYP1A2-substrate: 0.906
CYP2C19-inhibitor: 0.284 CYP2C19-substrate: 0.751
CYP2C9-inhibitor: 0.427 CYP2C9-substrate: 0.145
CYP2D6-inhibitor: 0.26 CYP2D6-substrate: 0.21
CYP3A4-inhibitor: 0.842 CYP3A4-substrate: 0.906

ADMET: Excretion

Clearance (CL): 6.817 Half-life (T1/2): 0.006

ADMET: Toxicity

hERG Blockers: 0.906 Human Hepatotoxicity (H-HT): 0.227
Drug-inuced Liver Injury (DILI): 0.051 AMES Toxicity: 0.01
Rat Oral Acute Toxicity: 0.988 Maximum Recommended Daily Dose: 0.958
Skin Sensitization: 0.137 Carcinogencity: 0.944
Eye Corrosion: 0.003 Eye Irritation: 0.01
Respiratory Toxicity: 0.991
*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
ENC003330 0.763 D0W2EK 0.237
ENC001486 0.578 D02IQY 0.225
ENC003453 0.529 D06AEO 0.224
ENC000836 0.478 D0X7XG 0.223
ENC003832 0.472 D0P0HT 0.222
ENC003833 0.466 D0H2JP 0.222
ENC003660 0.464 D06AWE 0.222
ENC001492 0.452 D04GJN 0.220
ENC003929 0.427 D0I2SD 0.220
ENC001966 0.418 D04SFH 0.220
*Note: the compound similarity was calculated by RDKIT.