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	29-O-methylabierixin
	Molecular Formula	C41H70O11
	IUPAC Name*	7-hydroxy-8-[2-[5-[5-[6-(hydroxymethyl)-6-methoxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4-dimethyloct-2-enoicacid
	SMILES	COC1CC(CC(O)CCC(C)C=C(C)C(=O)O)OC2(OC(C)(C3CCC(C)(C4OC(C5OC(CO)(OC)C(C)CC5C)CC4C)O3)CC2C)C1C
	InChI	InChI=1S/C41H70O11/c1-23(16-26(4)37(44)45)12-13-30(43)19-31-20-32(46-10)29(7)41(49-31)28(6)21-39(9,52-41)34-14-15-38(8,50-34)36-25(3)18-33(48-36)35-24(2)17-27(5)40(22-42,47-11)51-35/h16,23-25,27-36,42-43H,12-15,17-22H2,1-11H3,(H,44,45)/b26-16+/t23-,24+,25+,27-,28-,29-,30+,31-,32-,33-,34-,35+,36-,38+,39+,40+,41-/m1/s1
	InChIKey	GNPMBZFLZWGKOC-IPVIHWSRSA-N
	Synonyms	NA
	CAS	NA
	PubChem CID	NA
	ChEMBL ID	NA

*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic acids and derivat Class: Hydroxy acids and derivat Subclass: Medium-chain hydroxy acid Direct Parent: Medium-chain hydroxy acid	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:	739.0	ALogp:	6.3
HBD:	3	HBA:	10
Rotatable Bonds:	13	Lipinski's rule of five:	Rejected
Polar Surface Area:	142.4	Aromatic Rings:	5
Heavy Atoms:	52	QED Weighted:	0.184

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.102	MDCK Permeability:	0.00001580
Pgp-inhibitor:	0.983	Pgp-substrate:	0.023
Human Intestinal Absorption (HIA):	0.049	20% Bioavailability (F20%):	0.004
30% Bioavailability (F30%):	0.206

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.023	Plasma Protein Binding (PPB):	97.32%
Volume Distribution (VD):	0.79	Fu:	2.21%

ADMET: Metabolism

CYP1A2-inhibitor:	0	CYP1A2-substrate:	0.425
CYP2C19-inhibitor:	0.002	CYP2C19-substrate:	0.957
CYP2C9-inhibitor:	0.005	CYP2C9-substrate:	0.018
CYP2D6-inhibitor:	0	CYP2D6-substrate:	0.135
CYP3A4-inhibitor:	0.085	CYP3A4-substrate:	0.799

ADMET: Excretion

Clearance (CL):

19.559

Half-life (T1/2):

0.057

ADMET: Toxicity

hERG Blockers:	0.39	Human Hepatotoxicity (H-HT):	0.852
Drug-inuced Liver Injury (DILI):	0.389	AMES Toxicity:	0.035
Rat Oral Acute Toxicity:	0.99	Maximum Recommended Daily Dose:	0.255
Skin Sensitization:	0.073	Carcinogencity:	0.232
Eye Corrosion:	0.003	Eye Irritation:	0.005
Respiratory Toxicity:	0.949

*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
ENC003808		0.885			D09YHJ		0.252
ENC004466		0.238			D06ZUP		0.238
ENC003276		0.237			D0X1WJ		0.238
ENC002246		0.231			D0E4SI		0.228
ENC002795		0.228			D04JMQ		0.227
ENC003938		0.227			D0Z1ZM		0.226
ENC001918		0.225			D03HJK		0.226
ENC001478		0.224			D0X7XG		0.224
ENC000865		0.222			D0J7OG		0.224
ENC002021		0.222			D02YIZ		0.223

*Note: the compound similarity was calculated by RDKIT.