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 B4
	Molecular Formula	C20H20O8
	IUPAC Name*	(1S,2S,3S,4R,6S,7R,10S)-spiro[11-oxatricyclo[4.4.1.01,6]undecane-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,3,4,7,10-pentol
	SMILES	C1C[C@H]([C@@]23[C@@]([C@H]1O)(O2)[C@H]([C@@H]([C@H](C34OC5=CC=CC6=C5C(=CC=C6)O4)O)O)O)O
	InChI	InChI=1S/C20H20O8/c21-12-7-8-13(22)19-18(12,28-19)16(24)15(23)17(25)20(19)26-10-5-1-3-9-4-2-6-11(27-20)14(9)10/h1-6,12-13,15-17,21-25H,7-8H2/t12-,13+,15-,16-,17+,18-,19-/m0/s1
	InChIKey	GJOPRRHPJJXPBD-XJOGIRLRSA-N
	Synonyms	Palmarumycin B4; CHEMBL3342635
	CAS	NA
	PubChem CID	101888372
	ChEMBL ID	CHEMBL3342635

*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:	388.4	ALogp:	-0.6
HBD:	5	HBA:	8
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	132.0	Aromatic Rings:	6
Heavy Atoms:	28	QED Weighted:	0.395

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.806	MDCK Permeability:	0.00002220
Pgp-inhibitor:	0.003	Pgp-substrate:	0.942
Human Intestinal Absorption (HIA):	0.137	20% Bioavailability (F20%):	0.021
30% Bioavailability (F30%):	0.865

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.349	Plasma Protein Binding (PPB):	93.95%
Volume Distribution (VD):	0.453	Fu:	3.12%

ADMET: Metabolism

CYP1A2-inhibitor:	0.038	CYP1A2-substrate:	0.121
CYP2C19-inhibitor:	0.02	CYP2C19-substrate:	0.324
CYP2C9-inhibitor:	0.006	CYP2C9-substrate:	0.262
CYP2D6-inhibitor:	0.006	CYP2D6-substrate:	0.229
CYP3A4-inhibitor:	0.009	CYP3A4-substrate:	0.081

ADMET: Excretion

Clearance (CL):

7.659

Half-life (T1/2):

0.504

ADMET: Toxicity

hERG Blockers:	0.043	Human Hepatotoxicity (H-HT):	0.988
Drug-inuced Liver Injury (DILI):	0.516	AMES Toxicity:	0.521
Rat Oral Acute Toxicity:	0.738	Maximum Recommended Daily Dose:	0.66
Skin Sensitization:	0.288	Carcinogencity:	0.972
Eye Corrosion:	0.003	Eye Irritation:	0.013
Respiratory Toxicity:	0.979

*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
ENC001988		0.784			D0Q3VE		0.264
ENC003196		0.736			D06ALD		0.237
ENC003195		0.717			D06BQU		0.229
ENC003194		0.629			D01TNW		0.217
ENC002185		0.570			D00JRA		0.212
ENC002330		0.559			D0Z1FX		0.211
ENC003239		0.559			D0O6IZ		0.210
ENC003198		0.524			D03DXN		0.207
ENC003238		0.514			D08DFX		0.203
ENC001999		0.495			D08CCE		0.198

*Note: the compound similarity was calculated by RDKIT.