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	Dehydroaustin
	Molecular Formula	C27H30O9
	IUPAC Name*	[(1R,2S,5S,7S,8S,9R,12S,13S)-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]-8-yl] acetate
	SMILES	C[C@H]1[C@@]23C(=O)O[C@]4([C@@H]([C@]5(O2)C(=C)[C@]6(CC[C@]5([C@@]3(C4=C)C(=O)O1)C)C=CC(=O)OC6(C)C)OC(=O)C)C
	InChI	InChI=1S/C27H30O9/c1-13-23(8)18(33-16(4)28)26-14(2)24(10-9-17(29)34-21(24,5)6)12-11-22(26,7)25(13)19(30)32-15(3)27(25,36-26)20(31)35-23/h9-10,15,18H,1-2,11-12H2,3-8H3/t15-,18-,22-,23+,24+,25+,26+,27-/m0/s1
	InChIKey	UMCNDSVRNDMSEX-DVMWOTGCSA-N
	Synonyms	Dehydroaustin; VFK6EA69NQ; 82893-35-4; UNII-VFK6EA69NQ; Q27896867; AUSTIN, 19,34-DIDEHYDRO-12-DEOXY-12,18-EPOXY-18,19-DIHYDRO-, (18.BETA.)-; (3S,3'S,3AS,6R,7S,7AS,11AS,11BR)-7-(ACETYLOXY)-6,7,11,11A-TETRAHYDRO-2',2',3,6,11A-PENTAMETHYL-8,12-BIS(METHYLENE)SPIRO(1H,4H,8H-3A,7A-EPOXY-6,11B-METHANO-3H-FURO(3,4-E)(3)BENZOXOCIN-9(10H),3'(6'H)-(2H)PYRAN)-1,4,6'-TRIONE; Spiro(1H,4H,8H-3a,7a-epoxy-6,11b-methano-3H-furo(3,4-e)(3)benzoxocin-9(10H),3'(6'H)-(2H)pyran)-1,4,6'-trione, 7-(acetyloxy)-6,7,11,11a-tetrahydro-2',2',3,6,11a-pentamethyl-8,12-bis(methylene)-, (3R,3'R,3aR,6S,7R,7aR,11aR,11bS)-; SPIRO(1H,4H,8H-3A,7A-EPOXY-6,11B-METHANO-3H-FURO(3,4-E)(3)BENZOXOCIN-9(10H),3'(6'H)-(2H)PYRAN)-1,4,6'-TRIONE, 7-(ACETYLOXY)-6,7,11,11A-TETRAHYDRO-2',2',3,6,11A-PENTAMETHYL-8,12-BIS(METHYLENE)-, (3S,3'S,3AS,6R,7S,7AS,11AS,11BR)-
	CAS	82893-35-4
	PubChem CID	122201239
	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:	498.5	ALogp:	1.6
HBD:	0	HBA:	9
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	114.0	Aromatic Rings:	6
Heavy Atoms:	36	QED Weighted:	0.305

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.359	MDCK Permeability:	0.00004340
Pgp-inhibitor:	0.238	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.144	20% Bioavailability (F20%):	0.995
30% Bioavailability (F30%):	0.977

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.973	Plasma Protein Binding (PPB):	53.75%
Volume Distribution (VD):	1.247	Fu:	53.34%

ADMET: Metabolism

CYP1A2-inhibitor:	0.008	CYP1A2-substrate:	0.985
CYP2C19-inhibitor:	0.084	CYP2C19-substrate:	0.607
CYP2C9-inhibitor:	0.015	CYP2C9-substrate:	0.006
CYP2D6-inhibitor:	0.005	CYP2D6-substrate:	0.014
CYP3A4-inhibitor:	0.786	CYP3A4-substrate:	0.915

ADMET: Excretion

Clearance (CL):

2.118

Half-life (T1/2):

0.067

ADMET: Toxicity

hERG Blockers:	0.001	Human Hepatotoxicity (H-HT):	0.98
Drug-inuced Liver Injury (DILI):	0.967	AMES Toxicity:	0.995
Rat Oral Acute Toxicity:	0.971	Maximum Recommended Daily Dose:	0.661
Skin Sensitization:	0.929	Carcinogencity:	0.984
Eye Corrosion:	0.868	Eye Irritation:	0.119
Respiratory Toxicity:	0.94

*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
ENC002849		0.804			D03ZZK		0.234
ENC005315		0.796			D0KR9U		0.233
ENC003179		0.741			D0H2MO		0.224
ENC005316		0.741			D06XHC		0.210
ENC003159		0.741			D0K7LU		0.208
ENC006041		0.694			D02QJH		0.205
ENC002577		0.619			D0G7KJ		0.204
ENC003776		0.603			D02JNM		0.203
ENC006040		0.591			D09WYX		0.203
ENC004311		0.581			D0Q4SD		0.200

*Note: the compound similarity was calculated by RDKIT.