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	Austin
	Molecular Formula	C27H32O9
	IUPAC Name*	[(1S,2R,5S,8R,9R,12S,13S)-12-hydroxy-2,2',2',6,9,13-hexamethyl-16-methylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadec-6-ene-5,3'-pyran]-8-yl] acetate
	SMILES	C[C@H]1[C@@]2(C(=O)O[C@]3([C@@H](C4=C([C@]5(CC[C@]4([C@@]2(C3=C)C(=O)O1)C)C=CC(=O)OC5(C)C)C)OC(=O)C)C)O
	InChI	InChI=1S/C27H32O9/c1-13-18-19(34-16(4)28)24(8)14(2)26(20(30)33-15(3)27(26,32)21(31)36-24)23(18,7)11-12-25(13)10-9-17(29)35-22(25,5)6/h9-10,15,19,32H,2,11-12H2,1,3-8H3/t15-,19+,23+,24+,25+,26+,27-/m0/s1
	InChIKey	DEMDOYQPCDXCEB-WLEVADLXSA-N
	Synonyms	Austin; 61103-89-7; TTT25XE98E; NSC-280416; UNII-TTT25XE98E; DTXSID00893994; NSC 280416; Q27290349; (3S-(3.ALPHA.,3A.ALPHA.,6.BETA.,7.BETA.,9.BETA.,11A.BETA.,11B.BETA.))-7-(ACETYLOXY)-3,3A,6,7,11,11A-HEXAHYDRO-3A-HYDROXY-2',2',3,6,8,11A-HEXAMETHYL-12-METHYLENESPIRO(1H-6,11B-METHANO-4H-FURO(3,4-E)(3)BENZOXOCIN-9(10H),3'(6'H)-(2H)PYRAN)-1,4,6'-TRIONE; SPIRO(1H-6,11B-METHANO-4H-FURO(3,4-E)(3)BENZOXOCIN-9(10H),3'(6'H)-(2H)PYRAN)-1,4,6'-TRIONE, 7-(ACETYLOXY)-3,3A,6,7,11,11A-HEXAHYDRO-3A-HYDROXY-2',2',3,6,8,11A-HEXAMETHYL-12-METHYLENE-, (3S,3'S,3AS,6R,7R,11AR,11BS)-; SPIRO(3AH-6,11B-METHANO-3H-BENZO(E)FURO(3,4-C)OXOCIN-9(10H),3'(6'H)-(2H)PYRAN)-1,4,6'-TRIONE, 7-(ACETYLOXY)-6,7,11,11A-TETRAHYDRO-3A-HYDROXY-2',2',3,6,8,11A-HEXAMETHYL-12-METHYLENE-, (3S,3'S,3AS,6R,7R,11AR,11BS)-
	CAS	61103-89-7
	PubChem CID	38353601
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic acids and derivat Class: Carboxylic acids and deri Subclass: Tetracarboxylic acids and Direct Parent: Tetracarboxylic 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:	500.5	ALogp:	1.4
HBD:	1	HBA:	9
Rotatable Bonds:	2	Lipinski's rule of five:	Rejected
Polar Surface Area:	125.0	Aromatic Rings:	5
Heavy Atoms:	36	QED Weighted:	0.328

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.419	MDCK Permeability:	0.00005010
Pgp-inhibitor:	0.836	Pgp-substrate:	0.117
Human Intestinal Absorption (HIA):	0.251	20% Bioavailability (F20%):	0.986
30% Bioavailability (F30%):	0.902

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.893	Plasma Protein Binding (PPB):	75.81%
Volume Distribution (VD):	1.38	Fu:	27.04%

ADMET: Metabolism

CYP1A2-inhibitor:	0.008	CYP1A2-substrate:	0.93
CYP2C19-inhibitor:	0.176	CYP2C19-substrate:	0.622
CYP2C9-inhibitor:	0.087	CYP2C9-substrate:	0.012
CYP2D6-inhibitor:	0.004	CYP2D6-substrate:	0.012
CYP3A4-inhibitor:	0.735	CYP3A4-substrate:	0.895

ADMET: Excretion

Clearance (CL):

2.48

Half-life (T1/2):

0.131

ADMET: Toxicity

hERG Blockers:	0.002	Human Hepatotoxicity (H-HT):	0.937
Drug-inuced Liver Injury (DILI):	0.886	AMES Toxicity:	0.967
Rat Oral Acute Toxicity:	0.584	Maximum Recommended Daily Dose:	0.483
Skin Sensitization:	0.428	Carcinogencity:	0.967
Eye Corrosion:	0.137	Eye Irritation:	0.101
Respiratory Toxicity:	0.931

*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
ENC005188		0.833			D0H2MO		0.242
ENC005318		0.833			D03ZZK		0.235
ENC002987		0.802			D0K7LU		0.231
ENC005189		0.639			D0KR9U		0.227
ENC005317		0.639			D0E9KA		0.221
ENC003309		0.619			D09WYX		0.220
ENC005315		0.569			D0P0HT		0.219
ENC002849		0.551			D0X4RS		0.217
ENC003179		0.534			D04GJN		0.216
ENC005316		0.534			D0N0RU		0.213

*Note: the compound similarity was calculated by RDKIT.