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	spiropreussione B
	Molecular Formula	C29H16O6
	IUPAC Name*	8',16'-dihydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,3'-pentacyclo[9.7.1.02,9.04,8.015,19]nonadeca-1(19),2(9),6,10,12,15,17-heptaene]-5',14'-dione
	SMILES	C1=CC2=C3C(=C1)OC4(C5C(=O)C=CC5(C6=C4C7=C8C(=C6)C=CC(=O)C8=C(C=C7)O)O)OC3=CC=C2
	InChI	InChI=1S/C29H16O6/c30-18-9-7-15-13-17-26(16-8-10-19(31)25(18)23(15)16)29(27-20(32)11-12-28(17,27)33)34-21-5-1-3-14-4-2-6-22(35-29)24(14)21/h1-13,27,31,33H
	InChIKey	FILDGUAQQYKJCM-UHFFFAOYSA-N
	Synonyms	spiropreussione B; CHEMBL1078017
	CAS	1187303-47-4
	PubChem CID	137629493
	ChEMBL ID	CHEMBL1078017

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Phenalenes Subclass: Phenalenones Direct Parent: Phenalenones	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:	460.4	ALogp:	4.6
HBD:	2	HBA:	6
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	93.1	Aromatic Rings:	8
Heavy Atoms:	35	QED Weighted:	0.384

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.164	MDCK Permeability:	0.00002540
Pgp-inhibitor:	0.061	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.036	20% Bioavailability (F20%):	0.005
30% Bioavailability (F30%):	0.351

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.011	Plasma Protein Binding (PPB):	99.56%
Volume Distribution (VD):	0.235	Fu:	0.83%

ADMET: Metabolism

CYP1A2-inhibitor:	0.447	CYP1A2-substrate:	0.529
CYP2C19-inhibitor:	0.856	CYP2C19-substrate:	0.068
CYP2C9-inhibitor:	0.923	CYP2C9-substrate:	0.933
CYP2D6-inhibitor:	0.916	CYP2D6-substrate:	0.111
CYP3A4-inhibitor:	0.852	CYP3A4-substrate:	0.372

ADMET: Excretion

Clearance (CL):

1.479

Half-life (T1/2):

0.113

ADMET: Toxicity

hERG Blockers:	0.097	Human Hepatotoxicity (H-HT):	0.815
Drug-inuced Liver Injury (DILI):	0.947	AMES Toxicity:	0.861
Rat Oral Acute Toxicity:	0.978	Maximum Recommended Daily Dose:	0.963
Skin Sensitization:	0.918	Carcinogencity:	0.97
Eye Corrosion:	0.003	Eye Irritation:	0.896
Respiratory Toxicity:	0.861

*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
ENC000996		0.513			D06TJJ		0.301
ENC002038		0.496			D02TJS		0.246
ENC005722		0.479			D08PCE		0.246
ENC005549		0.479			D00PEH		0.245
ENC005548		0.466			D0V9WF		0.241
ENC003202		0.456			D07NVU		0.236
ENC003200		0.456			D0G7IY		0.233
ENC002530		0.454			D0AZ8C		0.228
ENC003201		0.452			D02ZTJ		0.224
ENC003199		0.442			D0Q5UQ		0.223

*Note: the compound similarity was calculated by RDKIT.