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	1,2-dehydro-terredehydroaustin
	Molecular Formula	C33H42O11
	IUPAC Name*	[16-acetyloxy-5-(2-formyloxypropan-2-yl)-2,9,13-trimethyl-6,15-dimethylidene-11,14-dioxo-5-propyl-10,12,16-trioxapentacyclo[7.5.1.17,13.01,7.02,7]hexadecan-3-yl]2-methylbut-2-enoate
	SMILES	C=C1C(CCC)(C(C)(C)OC=O)CC(OC(=O)C(C)=CC)C2(C)C13OC14C(=O)OC(C)(C(=C)C12C(=O)OC4C)C3OC(C)=O
	InChI	InChI=1S/C33H42O11/c1-12-14-30(27(8,9)39-16-34)15-22(42-23(36)17(3)13-2)29(11)31-18(4)28(10)24(41-21(7)35)32(29,19(30)5)44-33(31,26(38)43-28)20(6)40-25(31)37/h13,16,20,22,24H,4-5,12,14-15H2,1-3,6-11H3/b17-13-/t20-,22-,24-,28+,29-,30+,31+,32+,33-/m1/s1
	InChIKey	VETYXIYYGGXWPV-SBSKQAIXSA-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: Lipids and lipid-like mol Class: Prenol lipids Subclass: Terpene lactones Direct Parent: Terpene lactones	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:	614.69	ALogp:	3.8
HBD:	0	HBA:	11
Rotatable Bonds:	8	Lipinski's rule of five:	Rejected
Polar Surface Area:	140.7	Aromatic Rings:	5
Heavy Atoms:	44	QED Weighted:	0.126

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.187	MDCK Permeability:	0.00001920
Pgp-inhibitor:	0.993	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.697	20% Bioavailability (F20%):	0.983
30% Bioavailability (F30%):	0.973

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.206	Plasma Protein Binding (PPB):	70.22%
Volume Distribution (VD):	2.23	Fu:	29.08%

ADMET: Metabolism

CYP1A2-inhibitor:	0.004	CYP1A2-substrate:	0.959
CYP2C19-inhibitor:	0.441	CYP2C19-substrate:	0.925
CYP2C9-inhibitor:	0.526	CYP2C9-substrate:	0.032
CYP2D6-inhibitor:	0.011	CYP2D6-substrate:	0.061
CYP3A4-inhibitor:	0.89	CYP3A4-substrate:	0.928

ADMET: Excretion

Clearance (CL):

2.706

Half-life (T1/2):

0.007

ADMET: Toxicity

hERG Blockers:	0	Human Hepatotoxicity (H-HT):	0.554
Drug-inuced Liver Injury (DILI):	0.95	AMES Toxicity:	0.96
Rat Oral Acute Toxicity:	0.976	Maximum Recommended Daily Dose:	0.017
Skin Sensitization:	0.013	Carcinogencity:	0.982
Eye Corrosion:	0.003	Eye Irritation:	0.061
Respiratory Toxicity:	0.623

*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
ENC004812		0.882			D0H2MO		0.241
ENC004811		0.736			D0E9KA		0.230
ENC006041		0.667			D0KR9U		0.228
ENC003179		0.574			D02HSB		0.203
ENC003159		0.574			D0G7KJ		0.201
ENC003776		0.574			D09SIK		0.200
ENC005316		0.574			D0OL7F		0.200
ENC004311		0.566			D0O5WP		0.197
ENC005315		0.497			D07QQD		0.197
ENC003309		0.452			D01ZOG		0.197

*Note: the compound similarity was calculated by RDKIT.