Natural Product: ENC003822

NPs Basic Information

Download MOL File
Name
Hamuramicin B
Molecular Formula C35H52O7
IUPAC Name*
(4E,7E,9E,11E,15E,17E,19E,22R)-22-[(2S,3R,4R)-3,7-dihydroxy-4-methyldecan-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione
SMILES
CCCC(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/C35H52O7/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/h8-13,15-17,20,23,27-32,34,36-38,40H,7,14,18-19,21-22H2,1-6H3/b9-8+,12-10+,15-13+,17-11+,24-23+,25-20+,26-16+/t27-,28-,29?,30?,31?,32-,34-/m1/s1
InChIKey
QLZKMDGIDCWQSD-JXUMEYAQSA-N
Synonyms
Hamuramicin B
CAS NA
PubChem CID 139589543
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

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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

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NPs Physi-Chem Properties

Molecular Weight: 584.8 ALogp: 6.3
HBD: 4 HBA: 7
Rotatable Bonds: 8 Lipinski's rule of five: Rejected
Polar Surface Area: 124.0 Aromatic Rings: 1
Heavy Atoms: 42 QED Weighted: 0.21

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.695 MDCK Permeability: 0.00002050
Pgp-inhibitor: 0.036 Pgp-substrate: 0.953
Human Intestinal Absorption (HIA): 0.956 20% Bioavailability (F20%): 0.318
30% Bioavailability (F30%): 0.711

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.03 Plasma Protein Binding (PPB): 98.81%
Volume Distribution (VD): 1.11 Fu: 3.01%

ADMET: Metabolism

CYP1A2-inhibitor: 0.061 CYP1A2-substrate: 0.119
CYP2C19-inhibitor: 0.107 CYP2C19-substrate: 0.351
CYP2C9-inhibitor: 0.415 CYP2C9-substrate: 0.964
CYP2D6-inhibitor: 0.015 CYP2D6-substrate: 0.157
CYP3A4-inhibitor: 0.851 CYP3A4-substrate: 0.221

ADMET: Excretion

Clearance (CL): 3.732 Half-life (T1/2): 0.914

ADMET: Toxicity

hERG Blockers: 0.241 Human Hepatotoxicity (H-HT): 0.622
Drug-inuced Liver Injury (DILI): 0.139 AMES Toxicity: 0.121
Rat Oral Acute Toxicity: 0.148 Maximum Recommended Daily Dose: 0.971
Skin Sensitization: 0.965 Carcinogencity: 0.821
Eye Corrosion: 0.003 Eye Irritation: 0.011
Respiratory Toxicity: 0.834
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.