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 A
	Molecular Formula	C30H35NO6
	IUPAC Name*	(1R,2S,6S,7R,10S,12S)-10,12-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@]13CC4=C(O3)C=C(OC4=O)C5=CN=CC=C5)(CC[C@@]6([C@]27CC[C@@](C6(C)C)(OC7)O)O)C
	InChI	InChI=1S/C30H35NO6/c1-18-7-8-23-26(4,9-11-29(33)25(2,3)30(34)12-10-27(23,29)17-35-30)28(18)15-20-22(37-28)14-21(36-24(20)32)19-6-5-13-31-16-19/h5-7,13-14,16,23,33-34H,8-12,15,17H2,1-4H3/t23-,26+,27-,28-,29+,30-/m0/s1
	InChIKey	SDTZNNOXVFJOFR-YOJVQXBKSA-N
	Synonyms	Decaturin A; J1.890.256G; (1R,2S,6S,7R,10S,12S)-10,12-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	11049418
	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:	505.6	ALogp:	2.9
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:	0.531

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.974	MDCK Permeability:	0.00001760
Pgp-inhibitor:	0.863	Pgp-substrate:	0.109
Human Intestinal Absorption (HIA):	0.051	20% Bioavailability (F20%):	0.81
30% Bioavailability (F30%):	0.566

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.967	Plasma Protein Binding (PPB):	84.46%
Volume Distribution (VD):	2.182	Fu:	14.20%

ADMET: Metabolism

CYP1A2-inhibitor:	0.318	CYP1A2-substrate:	0.926
CYP2C19-inhibitor:	0.711	CYP2C19-substrate:	0.653
CYP2C9-inhibitor:	0.75	CYP2C9-substrate:	0.027
CYP2D6-inhibitor:	0.018	CYP2D6-substrate:	0.137
CYP3A4-inhibitor:	0.96	CYP3A4-substrate:	0.675

ADMET: Excretion

Clearance (CL):

9.577

Half-life (T1/2):

0.146

ADMET: Toxicity

hERG Blockers:	0.545	Human Hepatotoxicity (H-HT):	0.733
Drug-inuced Liver Injury (DILI):	0.499	AMES Toxicity:	0.008
Rat Oral Acute Toxicity:	0.514	Maximum Recommended Daily Dose:	0.963
Skin Sensitization:	0.505	Carcinogencity:	0.938
Eye Corrosion:	0.003	Eye Irritation:	0.008
Respiratory Toxicity:	0.974

*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
ENC003611		0.780			D02STN		0.288
ENC002412		0.746			D06CNP		0.281
ENC003423		0.656			D04GJN		0.211
ENC003422		0.629			D0N0RU		0.208
ENC002118		0.616			D0L2LS		0.207
ENC002080		0.588			D0V4WD		0.206
ENC002411		0.522			D0Z1XD		0.204
ENC002410		0.455			D09IPV		0.199
ENC005020		0.420			D0Q6NZ		0.197
ENC002192		0.411			D0U3GL		0.196

*Note: the compound similarity was calculated by RDKIT.