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	(2R,3S,4aS,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-6'-one
	Molecular Formula	C23H31NO5
	IUPAC Name*	(2R,3S,4aS,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-6'-one
	SMILES	C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC4=C(C=C5C(=C4O3)CNC5=O)O)(C[C@H]([C@H](C2(C)C)O)O)C
	InChI	InChI=1S/C23H31NO5/c1-11-5-6-17-21(2,3)19(27)16(26)9-22(17,4)23(11)8-13-15(25)7-12-14(18(13)29-23)10-24-20(12)28/h7,11,16-17,19,25-27H,5-6,8-10H2,1-4H3,(H,24,28)/t11-,16-,17+,19-,22+,23-/m1/s1
	InChIKey	RUBLIKRGQGISNL-DXORJMCXSA-N
	Synonyms	(2R,3S,4aS,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-6'-one; 159096-43-2; NCGC00347551-02_C23H31NO5_(2R,2'R,4a'S,6'S,7'R,8a'S)-4,6',7'-Trihydroxy-2',5',5',8a'-tetramethyl-3',4',4a',5',6',7,7',8,8',8a'-decahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-6(3H)-one; CHEMBL3104974; DTXSID101346959; ZINC3809583; F1839-A; NCGC00347551-02
	CAS	159096-43-2
	PubChem CID	10069635
	ChEMBL ID	CHEMBL3104974

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Isoindoles and derivative Subclass: Isoindolines Direct Parent: Isoindolones	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:	401.5	ALogp:	2.8
HBD:	4	HBA:	5
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	99.0	Aromatic Rings:	5
Heavy Atoms:	29	QED Weighted:	0.535

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.113	MDCK Permeability:	0.00000580
Pgp-inhibitor:	0.015	Pgp-substrate:	0.985
Human Intestinal Absorption (HIA):	0.035	20% Bioavailability (F20%):	0.656
30% Bioavailability (F30%):	0.033

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.259	Plasma Protein Binding (PPB):	93.29%
Volume Distribution (VD):	0.743	Fu:	12.84%

ADMET: Metabolism

CYP1A2-inhibitor:	0.186	CYP1A2-substrate:	0.613
CYP2C19-inhibitor:	0.03	CYP2C19-substrate:	0.327
CYP2C9-inhibitor:	0.405	CYP2C9-substrate:	0.767
CYP2D6-inhibitor:	0.519	CYP2D6-substrate:	0.311
CYP3A4-inhibitor:	0.135	CYP3A4-substrate:	0.197

ADMET: Excretion

Clearance (CL):

11.782

Half-life (T1/2):

0.524

ADMET: Toxicity

hERG Blockers:	0.057	Human Hepatotoxicity (H-HT):	0.296
Drug-inuced Liver Injury (DILI):	0.134	AMES Toxicity:	0.01
Rat Oral Acute Toxicity:	0.971	Maximum Recommended Daily Dose:	0.956
Skin Sensitization:	0.927	Carcinogencity:	0.108
Eye Corrosion:	0.003	Eye Irritation:	0.161
Respiratory Toxicity:	0.939

*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
ENC003009		1.000			D0D2TN		0.267
ENC003012		0.816			D0D1SG		0.261
ENC003259		0.785			D0KR5B		0.261
ENC005396		0.773			D08PIQ		0.256
ENC001965		0.729			D0L2LS		0.252
ENC003014		0.691			D02JNM		0.248
ENC002994		0.677			D04SFH		0.246
ENC002995		0.625			D04VIS		0.246
ENC003789		0.625			D0Y2YP		0.244
ENC003552		0.596			D0Z1FX		0.243

*Note: the compound similarity was calculated by RDKIT.