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	Palmarumycin CP4
	Molecular Formula	C20H16O5
	IUPAC Name*	(4R,4aS)-4,8-dihydroxyspiro[2,3,4,4a-tetrahydronaphthalene-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-one
	SMILES	C1CC(=O)C2=C(C=CC3([C@@H]2[C@@H]1O)OC4=CC=CC5=C4C(=CC=C5)O3)O
	InChI	InChI=1S/C20H16O5/c21-12-7-8-14(23)19-18(12)13(22)9-10-20(19)24-15-5-1-3-11-4-2-6-16(25-20)17(11)15/h1-6,9-10,14,19,22-23H,7-8H2/t14-,19-/m1/s1
	InChIKey	KHWCPGYSJZWUAY-AUUYWEPGSA-N
	Synonyms	Palmarumycin CP4; (8'R,8'aS)-6',7',8',8'a-Tetrahydro-4',8'-dihydroxyspiro[naphtho[1,8-de]-1,3-dioxin-2,1'(5'H)-naphthalen]-5'-one
	CAS	NA
	PubChem CID	10042618
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Naphthalenes Subclass: No Rank at Level Subclass Direct Parent: Naphthalenes	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:	336.3	ALogp:	3.0
HBD:	2	HBA:	5
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	76.0	Aromatic Rings:	5
Heavy Atoms:	25	QED Weighted:	0.765

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.778	MDCK Permeability:	0.00002890
Pgp-inhibitor:	0.011	Pgp-substrate:	0.005
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.004
30% Bioavailability (F30%):	0.021

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.705	Plasma Protein Binding (PPB):	95.63%
Volume Distribution (VD):	0.803	Fu:	2.15%

ADMET: Metabolism

CYP1A2-inhibitor:	0.561	CYP1A2-substrate:	0.371
CYP2C19-inhibitor:	0.722	CYP2C19-substrate:	0.377
CYP2C9-inhibitor:	0.475	CYP2C9-substrate:	0.865
CYP2D6-inhibitor:	0.693	CYP2D6-substrate:	0.158
CYP3A4-inhibitor:	0.726	CYP3A4-substrate:	0.323

ADMET: Excretion

Clearance (CL):

7.644

Half-life (T1/2):

0.526

ADMET: Toxicity

hERG Blockers:	0.038	Human Hepatotoxicity (H-HT):	0.87
Drug-inuced Liver Injury (DILI):	0.179	AMES Toxicity:	0.782
Rat Oral Acute Toxicity:	0.789	Maximum Recommended Daily Dose:	0.757
Skin Sensitization:	0.2	Carcinogencity:	0.89
Eye Corrosion:	0.003	Eye Irritation:	0.041
Respiratory Toxicity:	0.941

*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
ENC003416		0.618			D06TJJ		0.286
ENC003642		0.614			D06ZEE		0.270
ENC005581		0.578			D08CCE		0.269
ENC003345		0.576			D00JRA		0.250
ENC003414		0.559			D02TJS		0.243
ENC002537		0.533			D0H6QU		0.240
ENC002531		0.532			D09LDR		0.240
ENC003287		0.532			D05MQK		0.238
ENC003288		0.532			D0O6IZ		0.237
ENC003290		0.527			D04BNP		0.236

*Note: the compound similarity was calculated by RDKIT.