Natural Product: ENC003821

NPs Basic Information

Download MOL File
Name
Hamuramicin A
Molecular Formula C35H50O7
IUPAC Name*
(4E,7E,9E,11E,15E,17E,19E,22R)-22-[(Z,2S,3R,4R)-3,7-dihydroxy-4-methyldec-8-en-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione
SMILES
C/C=C\C(CC[C@@H](C)[C@H]([C@H](C)[C@H]1C/C=C/C=C/C=C/C(C(=O)/C(=C/C=C/C(=C/C(/C(=C/CC(=O)O1)/C)O)/C)/C)O)O)O
InChI
InChI=1S/C35H50O7/c1-7-14-29(36)21-19-27(5)34(40)28(6)32-18-12-10-8-9-11-17-30(37)35(41)26(4)16-13-15-24(2)23-31(38)25(3)20-22-33(39)42-32/h7-17,20,23,27-32,34,36-38,40H,18-19,21-22H2,1-6H3/b9-8+,12-10+,14-7-,15-13+,17-11+,24-23+,25-20+,26-16+/t27-,28-,29?,30?,31?,32-,34-/m1/s1
InChIKey
USLJRYMOVSWXTE-FYIXLMIJSA-N
Synonyms
Hamuramicin A
CAS NA
PubChem CID 139589542
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Macrolides and analogues
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Macrolides and analogues

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: 582.8 ALogp: 5.9
HBD: 4 HBA: 7
Rotatable Bonds: 7 Lipinski's rule of five: Rejected
Polar Surface Area: 124.0 Aromatic Rings: 1
Heavy Atoms: 42 QED Weighted: 0.227

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.791 MDCK Permeability: 0.00001360
Pgp-inhibitor: 0.004 Pgp-substrate: 0.939
Human Intestinal Absorption (HIA): 0.908 20% Bioavailability (F20%): 0.936
30% Bioavailability (F30%): 0.991

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.022 Plasma Protein Binding (PPB): 99.90%
Volume Distribution (VD): 0.826 Fu: 1.46%

ADMET: Metabolism

CYP1A2-inhibitor: 0.061 CYP1A2-substrate: 0.103
CYP2C19-inhibitor: 0.097 CYP2C19-substrate: 0.43
CYP2C9-inhibitor: 0.254 CYP2C9-substrate: 0.981
CYP2D6-inhibitor: 0.019 CYP2D6-substrate: 0.313
CYP3A4-inhibitor: 0.803 CYP3A4-substrate: 0.247

ADMET: Excretion

Clearance (CL): 3.013 Half-life (T1/2): 0.953

ADMET: Toxicity

hERG Blockers: 0.318 Human Hepatotoxicity (H-HT): 0.862
Drug-inuced Liver Injury (DILI): 0.215 AMES Toxicity: 0.249
Rat Oral Acute Toxicity: 0.152 Maximum Recommended Daily Dose: 0.967
Skin Sensitization: 0.961 Carcinogencity: 0.888
Eye Corrosion: 0.003 Eye Irritation: 0.01
Respiratory Toxicity: 0.81
*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
ENC003822 0.839 D02FEM 0.214
ENC003155 0.298 D06LNW 0.209
ENC004259 0.276 D05AFC 0.207
ENC004261 0.273 D03LJR 0.198
ENC004260 0.269 D08GHB 0.194
ENC004257 0.266 D0K3QS 0.190
ENC002304 0.254 D03KIA 0.187
ENC004801 0.253 D0ES1Q 0.186
ENC003672 0.250 D0V7WS 0.183
ENC005129 0.245 D05CHI 0.182
*Note: the compound similarity was calculated by RDKIT.