Natural Product: ENC002538

NPs Basic Information

Download MOL File
Name
Notoamide H
Molecular Formula C26H29N3O6
IUPAC Name*
(1R,7S,9S,11R,12S)-1',12-dihydroxy-7',7',10,10-tetramethylspiro[3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane-11,3'-pyrano[2,3-g]indole]-2,2',14-trione
SMILES
CC1(C=CC2=C(O1)C=CC3=C2N(C(=O)[C@@]34[C@@H]([C@]56[C@H](C4(C)C)C[C@@]7(CCCN7C5=O)C(=O)N6)O)O)C
InChI
InChI=1S/C26H29N3O6/c1-22(2)10-8-13-15(35-22)7-6-14-17(13)29(34)20(32)25(14)18(30)26-16(23(25,3)4)12-24(19(31)27-26)9-5-11-28(24)21(26)33/h6-8,10,16,18,30,34H,5,9,11-12H2,1-4H3,(H,27,31)/t16-,18-,24-,25-,26+/m0/s1
InChIKey
FPTDDDJWQMOTMV-LQKPOZSPSA-N
Synonyms
Notoamide H
CAS NA
PubChem CID 25180895
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 1-benzopyrans
          • Direct Parent: 2,2-dimethyl-1-benzopyran

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: 479.5 ALogp: 0.8
HBD: 3 HBA: 6
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 119.0 Aromatic Rings: 8
Heavy Atoms: 35 QED Weighted: 0.49

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.283 MDCK Permeability: 0.00002540
Pgp-inhibitor: 0.976 Pgp-substrate: 0.059
Human Intestinal Absorption (HIA): 0.766 20% Bioavailability (F20%): 0.929
30% Bioavailability (F30%): 0.932

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.755 Plasma Protein Binding (PPB): 68.16%
Volume Distribution (VD): 0.94 Fu: 25.40%

ADMET: Metabolism

CYP1A2-inhibitor: 0.008 CYP1A2-substrate: 0.287
CYP2C19-inhibitor: 0.079 CYP2C19-substrate: 0.907
CYP2C9-inhibitor: 0.596 CYP2C9-substrate: 0.164
CYP2D6-inhibitor: 0.016 CYP2D6-substrate: 0.094
CYP3A4-inhibitor: 0.909 CYP3A4-substrate: 0.93

ADMET: Excretion

Clearance (CL): 5.798 Half-life (T1/2): 0.276

ADMET: Toxicity

hERG Blockers: 0.025 Human Hepatotoxicity (H-HT): 0.92
Drug-inuced Liver Injury (DILI): 0.907 AMES Toxicity: 0.529
Rat Oral Acute Toxicity: 0.978 Maximum Recommended Daily Dose: 0.972
Skin Sensitization: 0.438 Carcinogencity: 0.962
Eye Corrosion: 0.003 Eye Irritation: 0.005
Respiratory Toxicity: 0.823
*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
ENC002052 0.792 D02JNM 0.228
ENC004071 0.693 D0P0HT 0.226
ENC004946 0.664 D02QJH 0.221
ENC004072 0.636 D0W7RJ 0.216
ENC002704 0.621 D06YFA 0.215
ENC002536 0.621 D05AFR 0.213
ENC002534 0.621 D06CWH 0.211
ENC004948 0.621 D03ZZK 0.210
ENC002366 0.621 D0IL7L 0.210
ENC004945 0.612 D03KPZ 0.208
*Note: the compound similarity was calculated by RDKIT.