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	decaturin B
	Molecular Formula	C30H35NO6
	IUPAC Name*	(1S,2R,3'S,6S,7R,10R,12S)-3',12-dihydroxy-5,7,11,11-tetramethyl-6'-pyridin-3-ylspiro[13-oxatetracyclo[10.2.2.01,10.02,7]hexadec-4-ene-6,2'-3H-furo[3,2-c]pyran]-4'-one
	SMILES	CC1=CC[C@H]2[C@]([C@]13[C@H](C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)(CC[C@@H]6[C@]27CC[C@@](C6(C)C)(OC7)O)C
	InChI	InChI=1S/C30H35NO6/c1-17-7-8-22-27(4,10-9-21-26(2,3)29(34)12-11-28(21,22)16-35-29)30(17)24(32)23-20(37-30)14-19(36-25(23)33)18-6-5-13-31-15-18/h5-7,13-15,21-22,24,32,34H,8-12,16H2,1-4H3/t21-,22-,24-,27+,28+,29-,30+/m0/s1
	InChIKey	TWFKYYSBMIGIGV-SCBNGLQJSA-N
	Synonyms	decaturin B; CHEMBL517512; J1.890.257E; (1S,2R,3'S,6S,7R,10R,12S)-3',12-dihydroxy-5,7,11,11-tetramethyl-6'-pyridin-3-ylspiro[13-oxatetracyclo[10.2.2.01,10.02,7]hexadec-4-ene-6,2'-3H-furo[3,2-c]pyran]-4'-one
	CAS	NA
	PubChem CID	10896433
	ChEMBL ID	CHEMBL517512

*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:	505.6	ALogp:	3.0
HBD:	2	HBA:	7
Rotatable Bonds:	1	Lipinski's rule of five:	Rejected
Polar Surface Area:	98.1	Aromatic Rings:	8
Heavy Atoms:	37	QED Weighted:	0.515

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.06	MDCK Permeability:	0.00001680
Pgp-inhibitor:	0.247	Pgp-substrate:	0.95
Human Intestinal Absorption (HIA):	0.019	20% Bioavailability (F20%):	0.213
30% Bioavailability (F30%):	0.777

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.856	Plasma Protein Binding (PPB):	87.24%
Volume Distribution (VD):	2.438	Fu:	10.45%

ADMET: Metabolism

CYP1A2-inhibitor:	0.099	CYP1A2-substrate:	0.925
CYP2C19-inhibitor:	0.398	CYP2C19-substrate:	0.698
CYP2C9-inhibitor:	0.606	CYP2C9-substrate:	0.036
CYP2D6-inhibitor:	0.009	CYP2D6-substrate:	0.157
CYP3A4-inhibitor:	0.909	CYP3A4-substrate:	0.63

ADMET: Excretion

Clearance (CL):

9.715

Half-life (T1/2):

0.169

ADMET: Toxicity

hERG Blockers:	0.834	Human Hepatotoxicity (H-HT):	0.656
Drug-inuced Liver Injury (DILI):	0.164	AMES Toxicity:	0.006
Rat Oral Acute Toxicity:	0.959	Maximum Recommended Daily Dose:	0.982
Skin Sensitization:	0.083	Carcinogencity:	0.481
Eye Corrosion:	0.003	Eye Irritation:	0.01
Respiratory Toxicity:	0.981

*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
ENC002412		0.776			D02STN		0.316
ENC003611		0.750			D06CNP		0.299
ENC002410		0.664			D04GJN		0.246
ENC002411		0.641			D0L2LS		0.234
ENC003423		0.603			D0Z1XD		0.231
ENC002102		0.588			D0U3GL		0.222
ENC003422		0.578			D0V4WD		0.222
ENC002118		0.542			D0I2SD		0.220
ENC005020		0.441			D09IPV		0.215
ENC002192		0.432			D0Q6NZ		0.214

*Note: the compound similarity was calculated by RDKIT.