EMNPD

NPs Basic Information
NPs Species Source
NPs Content
NPs Biological Activity
NPs Physi-Chem Properties
NPs ADMET Properties
Similar NPs and Drugs

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

	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:	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:

Similar NPs					Similar Drugs
NPs ID	NPs 2D Structure	Similarity Score			TTD ID	Drug 2D Structure	Similarity Score
ENC003821		0.839			D05AFC		0.225
ENC004259		0.284			D06LNW		0.219
ENC003155		0.283			D02FEM		0.214
ENC004261		0.281			D02RQU		0.211
ENC004260		0.276			D03LJR		0.198
ENC004257		0.273			D08NLN		0.195
ENC003810		0.262			D0K3QS		0.195
ENC004801		0.253			D0ES1Q		0.191
ENC003672		0.250			D0U5GB		0.190
ENC005129		0.245			D06WTZ		0.190

*Note: the compound similarity was calculated by RDKIT.