Natural Product: ENC004002

NPs Basic Information

Download MOL File
Name
Rhinomilisin A
Molecular Formula C30H41ClO10
IUPAC Name*
(5aR,6S,9R,9aR)-9-[[(5aR,6S,9R,9aR)-9-(chloromethyl)-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carbonyl]oxymethyl]-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid
SMILES
CC(C)[C@@H]1CC[C@@]([C@H]2[C@H]1C=C(COC2=O)C(=O)O)(COC(=O)C3=C[C@H]4[C@@H](CC[C@@]([C@@H]4C(=O)OC3)(CCl)O)C(C)C)O
InChI
InChI=1S/C30H41ClO10/c1-15(2)19-5-7-29(37,13-31)23-22(19)10-18(12-40-27(23)35)26(34)41-14-30(38)8-6-20(16(3)4)21-9-17(25(32)33)11-39-28(36)24(21)30/h9-10,15-16,19-24,37-38H,5-8,11-14H2,1-4H3,(H,32,33)/t19-,20-,21-,22-,23-,24-,29-,30-/m0/s1
InChIKey
FIEQQNHDRLOILS-TYKFYTCVSA-N
Synonyms
Rhinomilisin A
CAS NA
PubChem CID 145720940
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: Terpene lactones
          • Direct Parent: Terpene lactones

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: 597.1 ALogp: 2.9
HBD: 3 HBA: 10
Rotatable Bonds: 8 Lipinski's rule of five: Rejected
Polar Surface Area: 157.0 Aromatic Rings: 4
Heavy Atoms: 41 QED Weighted: 0.225

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.662 MDCK Permeability: 0.00001210
Pgp-inhibitor: 0.018 Pgp-substrate: 0.012
Human Intestinal Absorption (HIA): 0.074 20% Bioavailability (F20%): 0.984
30% Bioavailability (F30%): 0.87

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.818 Plasma Protein Binding (PPB): 83.33%
Volume Distribution (VD): 0.68 Fu: 7.42%

ADMET: Metabolism

CYP1A2-inhibitor: 0.015 CYP1A2-substrate: 0.123
CYP2C19-inhibitor: 0.027 CYP2C19-substrate: 0.173
CYP2C9-inhibitor: 0.08 CYP2C9-substrate: 0.085
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.086
CYP3A4-inhibitor: 0.285 CYP3A4-substrate: 0.255

ADMET: Excretion

Clearance (CL): 8.82 Half-life (T1/2): 0.09

ADMET: Toxicity

hERG Blockers: 0.093 Human Hepatotoxicity (H-HT): 0.297
Drug-inuced Liver Injury (DILI): 0.867 AMES Toxicity: 0.197
Rat Oral Acute Toxicity: 0.663 Maximum Recommended Daily Dose: 0.932
Skin Sensitization: 0.259 Carcinogencity: 0.408
Eye Corrosion: 0.004 Eye Irritation: 0.032
Respiratory Toxicity: 0.404
*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
ENC004012 0.627 D0X4RS 0.250
ENC003999 0.562 D0V2JK 0.242
ENC004011 0.476 D06AEO 0.230
ENC004919 0.423 D0K7HU 0.229
ENC004063 0.369 D05RXI 0.229
ENC005090 0.352 D02CNR 0.229
ENC005682 0.319 D04GJN 0.226
ENC005681 0.283 D0IX6I 0.221
ENC004921 0.275 D0X6GN 0.221
ENC004003 0.273 D01CKY 0.216
*Note: the compound similarity was calculated by RDKIT.