Natural Product: ENC002818

NPs Basic Information

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Name
(3E,5R)-3-[[(1R,2S,4aR,6S,8aS)-1,3,6-trimethyl-2-[(1E,3E)-penta-1,3-dienyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione
Molecular Formula C25H35NO4
IUPAC Name*
(3E,5R)-3-[[(1R,2S,4aR,6S,8aS)-1,3,6-trimethyl-2-[(1E,3E)-penta-1,3-dienyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione
SMILES
C/C=C/C=C/[C@H]1C(=C[C@H]2C[C@H](CC[C@@H]2[C@@]1(C)/C(=C\3/C(=O)[C@H](N(C3=O)C)CO)/O)C)C
InChI
InChI=1S/C25H35NO4/c1-6-7-8-9-18-16(3)13-17-12-15(2)10-11-19(17)25(18,4)23(29)21-22(28)20(14-27)26(5)24(21)30/h6-9,13,15,17-20,27,29H,10-12,14H2,1-5H3/b7-6+,9-8+,23-21+/t15-,17+,18-,19-,20+,25-/m0/s1
InChIKey
GQYNYOOJEMDNNZ-KXBMYEHISA-N
Synonyms
Phomasetin; SCHEMBL20199919
CAS NA
PubChem CID 54711946
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Pyrrolidines
        • Subclass: N-alkylpyrrolidines
          • Direct Parent: N-alkylpyrrolidines

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: 413.5 ALogp: 4.7
HBD: 2 HBA: 4
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 77.8 Aromatic Rings: 3
Heavy Atoms: 30 QED Weighted: 0.232

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.655 MDCK Permeability: 0.00001280
Pgp-inhibitor: 0.057 Pgp-substrate: 0.639
Human Intestinal Absorption (HIA): 0.01 20% Bioavailability (F20%): 0.011
30% Bioavailability (F30%): 0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.075 Plasma Protein Binding (PPB): 96.82%
Volume Distribution (VD): 1.026 Fu: 4.64%

ADMET: Metabolism

CYP1A2-inhibitor: 0.723 CYP1A2-substrate: 0.814
CYP2C19-inhibitor: 0.505 CYP2C19-substrate: 0.666
CYP2C9-inhibitor: 0.772 CYP2C9-substrate: 0.965
CYP2D6-inhibitor: 0.826 CYP2D6-substrate: 0.888
CYP3A4-inhibitor: 0.729 CYP3A4-substrate: 0.355

ADMET: Excretion

Clearance (CL): 3.328 Half-life (T1/2): 0.457

ADMET: Toxicity

hERG Blockers: 0.018 Human Hepatotoxicity (H-HT): 0.372
Drug-inuced Liver Injury (DILI): 0.305 AMES Toxicity: 0.326
Rat Oral Acute Toxicity: 0.623 Maximum Recommended Daily Dose: 0.783
Skin Sensitization: 0.814 Carcinogencity: 0.865
Eye Corrosion: 0.003 Eye Irritation: 0.031
Respiratory Toxicity: 0.885
*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
ENC005181 0.710 D0E9KA 0.254
ENC005182 0.710 D0I5DS 0.232
ENC004028 0.674 D04SFH 0.231
ENC003021 0.608 D0W2EK 0.224
ENC003630 0.524 D0D2TN 0.222
ENC003745 0.491 D08PIQ 0.222
ENC004321 0.477 D0CZ1Q 0.222
ENC004320 0.477 D06AEO 0.216
ENC004322 0.477 D0I1LH 0.214
ENC005775 0.477 D0C8HR 0.212
*Note: the compound similarity was calculated by RDKIT.