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	pre-calidodehydroaustin
	Molecular Formula	C32H36O11
	IUPAC Name*	(8-acetyloxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,3'-pyran]-3-yl)2-methylbut-2-enoate
	SMILES	C=C1C2(C=CC(=O)OC2(C)C)CC(OC(=O)C(C)=CC)C2(C)C13OC14C(=O)OC(C)(C(=C)C12C(=O)OC4C)C3OC(C)=O
	InChI	InChI=1S/C32H36O11/c1-11-15(2)22(35)40-20-14-29(13-12-21(34)41-26(29,7)8)17(4)31-23(39-19(6)33)27(9)16(3)30(28(20,31)10)24(36)38-18(5)32(30,43-31)25(37)42-27/h11-13,18,20,23H,3-4,14H2,1-2,5-10H3/b15-11+/t18-,20-,23-,27+,28-,29+,30+,31+,32-/m0/s1
	InChIKey	MZZVAYWHPCUDLE-KRQRTVANSA-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: Carboxylic acids and deri Subclass: Pentacarboxylic acids and Direct Parent: Pentacarboxylic acids and	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:	596.63	ALogp:	3.0
HBD:	0	HBA:	11
Rotatable Bonds:	3	Lipinski's rule of five:	Rejected
Polar Surface Area:	140.7	Aromatic Rings:	6
Heavy Atoms:	43	QED Weighted:	0.204

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.212	MDCK Permeability:	0.00002110
Pgp-inhibitor:	0.999	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.77	20% Bioavailability (F20%):	0.998
30% Bioavailability (F30%):	0.975

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.163	Plasma Protein Binding (PPB):	71.17%
Volume Distribution (VD):	2.031	Fu:	29.72%

ADMET: Metabolism

CYP1A2-inhibitor:	0.004	CYP1A2-substrate:	0.948
CYP2C19-inhibitor:	0.385	CYP2C19-substrate:	0.819
CYP2C9-inhibitor:	0.416	CYP2C9-substrate:	0.019
CYP2D6-inhibitor:	0.048	CYP2D6-substrate:	0.027
CYP3A4-inhibitor:	0.906	CYP3A4-substrate:	0.931

ADMET: Excretion

Clearance (CL):

2.456

Half-life (T1/2):

0.01

ADMET: Toxicity

hERG Blockers:	0.001	Human Hepatotoxicity (H-HT):	0.707
Drug-inuced Liver Injury (DILI):	0.947	AMES Toxicity:	0.954
Rat Oral Acute Toxicity:	0.968	Maximum Recommended Daily Dose:	0.378
Skin Sensitization:	0.021	Carcinogencity:	0.968
Eye Corrosion:	0.003	Eye Irritation:	0.569
Respiratory Toxicity:	0.66

*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
ENC003159		0.880			D0H2MO		0.244
ENC005316		0.880			D0E9KA		0.241
ENC003179		0.880			D03ZZK		0.231
ENC005315		0.767			D0G7KJ		0.225
ENC003309		0.694			D0KR9U		0.223
ENC003776		0.679			D08BDT		0.203
ENC006040		0.674			D0OL7F		0.203
ENC004311		0.669			D09WYX		0.202
ENC004810		0.667			D02HSB		0.199
ENC004811		0.609			D0O5WP		0.199

*Note: the compound similarity was calculated by RDKIT.