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	botryosphaerin H
	Molecular Formula	C16H20O6
	IUPAC Name*	(1S,7R,8R,9S,12S,16R)-7,8-dihydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-2-ene-4,11-dione
	SMILES	C[C@]12CCC[C@]3([C@@H]1[C@@H]([C@H]([C@]4(C2=CC(=O)OC4)O)O)OC3=O)C
	InChI	InChI=1S/C16H20O6/c1-14-4-3-5-15(2)11(14)10(22-13(15)19)12(18)16(20)7-21-9(17)6-8(14)16/h6,10-12,18,20H,3-5,7H2,1-2H3/t10-,11+,12+,14+,15-,16-/m0/s1
	InChIKey	YSEQPMYIGMORKQ-DIEKJCKJSA-N
	Synonyms	botryosphaerin H; Botryospaerin H; CHEBI:141329; (3aS,5aS,6R,6aR,10bS,10cR)-6,6a-dihydroxy-3a,10b-dimethyl-1,2,3,3a,5a,6,6a,7,10b,10c-decahydro-4H,9H-[2]benzofuro[7,1-fg]isochromene-4,9-dione; (3aS,5aS,6R,6aR,10bS,10cR)-6,6a-dihydroxy-3a,10b-dimethyl-1,2,3,3a,5a,6,6a,7,10b,10c-decahydro-4H,9H-furo[2',3',4':4,5]naphtho[2,1-c]pyran-4,9-dione
	CAS	NA
	PubChem CID	122384364
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Naphthopyrans Subclass: No Rank at Level Subclass Direct Parent: Naphthopyrans	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:	308.33	ALogp:	0.2
HBD:	2	HBA:	6
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	93.1	Aromatic Rings:	4
Heavy Atoms:	22	QED Weighted:	0.64

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.439	MDCK Permeability:	0.00002230
Pgp-inhibitor:	0.05	Pgp-substrate:	0.299
Human Intestinal Absorption (HIA):	0.013	20% Bioavailability (F20%):	0.974
30% Bioavailability (F30%):	0.781

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.876	Plasma Protein Binding (PPB):	29.49%
Volume Distribution (VD):	0.411	Fu:	58.07%

ADMET: Metabolism

CYP1A2-inhibitor:	0.008	CYP1A2-substrate:	0.966
CYP2C19-inhibitor:	0.025	CYP2C19-substrate:	0.759
CYP2C9-inhibitor:	0.017	CYP2C9-substrate:	0.061
CYP2D6-inhibitor:	0.005	CYP2D6-substrate:	0.052
CYP3A4-inhibitor:	0.324	CYP3A4-substrate:	0.361

ADMET: Excretion

Clearance (CL):

2.382

Half-life (T1/2):

0.701

ADMET: Toxicity

hERG Blockers:	0.058	Human Hepatotoxicity (H-HT):	0.265
Drug-inuced Liver Injury (DILI):	0.073	AMES Toxicity:	0.227
Rat Oral Acute Toxicity:	0.521	Maximum Recommended Daily Dose:	0.44
Skin Sensitization:	0.091	Carcinogencity:	0.432
Eye Corrosion:	0.004	Eye Irritation:	0.014
Respiratory Toxicity:	0.8

*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
ENC003795		0.616			D0G6AB		0.312
ENC005203		0.506			D0IX6I		0.284
ENC002394		0.506			D0KR5B		0.272
ENC001928		0.506			D04GJN		0.267
ENC003679		0.451			D0G8BV		0.265
ENC002056		0.424			D0L2LS		0.263
ENC002903		0.405			D0Z1XD		0.260
ENC002832		0.351			D0IL7L		0.260
ENC005256		0.349			D0I2SD		0.255
ENC000924		0.344			D0R7JT		0.255

*Note: the compound similarity was calculated by RDKIT.