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 B5
	Molecular Formula	C20H18O8
	IUPAC Name*	(3'S,4'R,6'S,7'R,8'aR)-3',4',6',7',8'a-pentahydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,8'-3,4,6,7-tetrahydro-2H-naphthalene]-1'-one
	SMILES	C1[C@@H]([C@@H](C2=C[C@@H]([C@H](C3([C@@]2(C1=O)O)OC4=CC=CC5=C4C(=CC=C5)O3)O)O)O)O
	InChI	InChI=1S/C20H18O8/c21-11-8-15(23)19(26)10(17(11)24)7-12(22)18(25)20(19)27-13-5-1-3-9-4-2-6-14(28-20)16(9)13/h1-7,11-12,17-18,21-22,24-26H,8H2/t11-,12-,17+,18+,19+/m0/s1
	InChIKey	QUYXDKPCDHWNLZ-OHUKFJGISA-N
	Synonyms	Palmarumycin B5; CHEMBL3342636
	CAS	NA
	PubChem CID	101888373
	ChEMBL ID	CHEMBL3342636

*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:	386.4	ALogp:	-1.2
HBD:	5	HBA:	8
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	137.0	Aromatic Rings:	5
Heavy Atoms:	28	QED Weighted:	0.394

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.663	MDCK Permeability:	0.00001170
Pgp-inhibitor:	0.009	Pgp-substrate:	0.993
Human Intestinal Absorption (HIA):	0.748	20% Bioavailability (F20%):	0.944
30% Bioavailability (F30%):	0.96

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.286	Plasma Protein Binding (PPB):	80.47%
Volume Distribution (VD):	0.986	Fu:	12.33%

ADMET: Metabolism

CYP1A2-inhibitor:	0.061	CYP1A2-substrate:	0.092
CYP2C19-inhibitor:	0.02	CYP2C19-substrate:	0.638
CYP2C9-inhibitor:	0.011	CYP2C9-substrate:	0.311
CYP2D6-inhibitor:	0.003	CYP2D6-substrate:	0.121
CYP3A4-inhibitor:	0.02	CYP3A4-substrate:	0.215

ADMET: Excretion

Clearance (CL):

2.212

Half-life (T1/2):

0.432

ADMET: Toxicity

hERG Blockers:	0.021	Human Hepatotoxicity (H-HT):	0.943
Drug-inuced Liver Injury (DILI):	0.933	AMES Toxicity:	0.588
Rat Oral Acute Toxicity:	0.726	Maximum Recommended Daily Dose:	0.37
Skin Sensitization:	0.094	Carcinogencity:	0.722
Eye Corrosion:	0.003	Eye Irritation:	0.016
Respiratory Toxicity:	0.811

*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
ENC003239		0.580			D0Q3VE		0.246
ENC002330		0.580			D08CCE		0.243
ENC003195		0.570			D06TJJ		0.240
ENC003194		0.554			D0AZ8C		0.239
ENC003197		0.524			D00JRA		0.225
ENC003196		0.524			D06ALD		0.221
ENC003238		0.505			D01TNW		0.219
ENC001999		0.500			D05MQK		0.218
ENC003287		0.500			D09LDR		0.216
ENC003288		0.500			D08DFX		0.213

*Note: the compound similarity was calculated by RDKIT.