Natural Product: ENC003260

NPs Basic Information

Download MOL File
Name
Lobophorin H
Molecular Formula C42H60N2O10
IUPAC Name*
methyl N-[(2R,3R,4S,6R)-4-amino-6-[[(1S,3R,6S,7E,9S,11E,13S,16S,17S,18S,20S,21R,22S)-17,23-dihydroxy-4-(hydroxymethyl)-3,8,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy]-2,4-dimethyloxan-3-yl]carbamate
SMILES
C[C@H]1C[C@@H]([C@@H]([C@@H]2[C@@H]1[C@]3([C@@H](C=C2)/C(=C/C[C@@H](/C(=C/[C@@H]4C=C([C@@H](C[C@@]45C(=O)C(=C3O)C(=O)O5)C)CO)/C)O[C@H]6C[C@]([C@H]([C@H](O6)C)NC(=O)OC)(C)N)/C)C)O)C
InChI
InChI=1S/C42H60N2O10/c1-20-10-13-30(53-31-18-40(7,43)35(25(6)52-31)44-39(50)51-9)21(2)15-27-16-26(19-45)24(5)17-42(27)37(48)32(38(49)54-42)36(47)41(8)29(20)12-11-28-33(41)22(3)14-23(4)34(28)46/h10-12,15-16,22-25,27-31,33-35,45-47H,13-14,17-19,43H2,1-9H3,(H,44,50)/b20-10+,21-15+,36-32?/t22-,23-,24+,25+,27+,28-,29-,30-,31-,33+,34-,35-,40-,41+,42-/m0/s1
InChIKey
CCQMSYBSXBRZRI-QPNGBOLUSA-N
Synonyms
Lobophorin H
CAS NA
PubChem CID 102365432
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Sesterterpenoids
          • Direct Parent: Sesterterpenoids

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: 752.9 ALogp: 3.5
HBD: 5 HBA: 11
Rotatable Bonds: 5 Lipinski's rule of five: Rejected
Polar Surface Area: 187.0 Aromatic Rings: 6
Heavy Atoms: 54 QED Weighted: 0.142

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.589 MDCK Permeability: 0.00009450
Pgp-inhibitor: 0.898 Pgp-substrate: 1
Human Intestinal Absorption (HIA): 0.628 20% Bioavailability (F20%): 0.032
30% Bioavailability (F30%): 0.968

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.042 Plasma Protein Binding (PPB): 85.74%
Volume Distribution (VD): 1.336 Fu: 6.59%

ADMET: Metabolism

CYP1A2-inhibitor: 0.003 CYP1A2-substrate: 0.559
CYP2C19-inhibitor: 0.021 CYP2C19-substrate: 0.71
CYP2C9-inhibitor: 0.008 CYP2C9-substrate: 0.004
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.085
CYP3A4-inhibitor: 0.944 CYP3A4-substrate: 0.711

ADMET: Excretion

Clearance (CL): 11.65 Half-life (T1/2): 0.033

ADMET: Toxicity

hERG Blockers: 0.18 Human Hepatotoxicity (H-HT): 0.638
Drug-inuced Liver Injury (DILI): 0.941 AMES Toxicity: 0.782
Rat Oral Acute Toxicity: 0.706 Maximum Recommended Daily Dose: 0.995
Skin Sensitization: 0.373 Carcinogencity: 0.247
Eye Corrosion: 0.003 Eye Irritation: 0.006
Respiratory Toxicity: 0.99
*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
ENC004223 0.630 D0TG7I 0.291
ENC003727 0.630 D09YHJ 0.287
ENC003639 0.600 D01UBX 0.276
ENC004292 0.588 D02YIZ 0.274
ENC003236 0.582 D0J7OG 0.271
ENC003877 0.581 D0Z1ZM 0.270
ENC003730 0.531 D0X1WJ 0.269
ENC003621 0.524 D0FX2Q 0.268
ENC004293 0.508 D0L6QI 0.268
ENC004294 0.502 D05CHI 0.264
*Note: the compound similarity was calculated by RDKIT.