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	9-deoxyhymatoxin A
	Molecular Formula	C20H30O6S
	IUPAC Name*	2-[(1R,2S,5S,9R,12S,16R)-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl]ethyl hydrogen sulfate
	SMILES	C[C@@]1(CC[C@H]2C(=C[C@@H]3[C@@H]4[C@@]2(CCC[C@@]4(C(=O)O3)C)C)C1)CCOS(=O)(=O)O
	InChI	InChI=1S/C20H30O6S/c1-18(9-10-25-27(22,23)24)8-5-14-13(12-18)11-15-16-19(14,2)6-4-7-20(16,3)17(21)26-15/h11,14-16H,4-10,12H2,1-3H3,(H,22,23,24)/t14-,15+,16+,18+,19+,20-/m0/s1
	InChIKey	ZRFMKYKOLFQQPF-QWFGBESBSA-N
	Synonyms	9-deoxyhymatoxin A; 9-deoxy-hymatoxin A; (-)-9-deoxyhymatoxin A; (-)-9-deoxy-hymatoxin A; CHEBI:141328; (6beta,13alpha)-18-oxo-6,18-epoxypimar-7-en-16-yl hydrogen sulfate; (1S)-10beta-Hydroxy-7alpha-[2-(sulfooxy)ethyl]-1,4abeta,7-trimethyl-1,2,3,4,4a,4balpha,5,6,7,8,10,10aalpha-dodecahydrophenanthrene-1beta-carboxylic acid 1,10-lactone
	CAS	NA
	PubChem CID	102357824
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Terpene lactones Direct Parent: Diterpene lactones	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:	398.5	ALogp:	3.5
HBD:	1	HBA:	6
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	98.3	Aromatic Rings:	4
Heavy Atoms:	27	QED Weighted:	0.429

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.327	MDCK Permeability:	0.00001460
Pgp-inhibitor:	0.002	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.475	20% Bioavailability (F20%):	0.998
30% Bioavailability (F30%):	0.951

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.053	Plasma Protein Binding (PPB):	88.65%
Volume Distribution (VD):	0.807	Fu:	4.99%

ADMET: Metabolism

CYP1A2-inhibitor:	0.009	CYP1A2-substrate:	0.955
CYP2C19-inhibitor:	0.019	CYP2C19-substrate:	0.78
CYP2C9-inhibitor:	0.077	CYP2C9-substrate:	0.084
CYP2D6-inhibitor:	0.004	CYP2D6-substrate:	0.101
CYP3A4-inhibitor:	0.334	CYP3A4-substrate:	0.117

ADMET: Excretion

Clearance (CL):

1.766

Half-life (T1/2):

0.079

ADMET: Toxicity

hERG Blockers:	0.021	Human Hepatotoxicity (H-HT):	0.453
Drug-inuced Liver Injury (DILI):	0.069	AMES Toxicity:	0.156
Rat Oral Acute Toxicity:	0.518	Maximum Recommended Daily Dose:	0.864
Skin Sensitization:	0.202	Carcinogencity:	0.4
Eye Corrosion:	0.006	Eye Irritation:	0.026
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
ENC003258		0.614			D01CKY		0.277
ENC002056		0.408			D0Z1XD		0.274
ENC005049		0.390			D08TEJ		0.273
ENC005750		0.376			D04GJN		0.268
ENC005747		0.370			D0X4RS		0.264
ENC005256		0.368			D0IX6I		0.261
ENC005748		0.363			D0I2SD		0.257
ENC005203		0.354			D0T0LU		0.257
ENC002394		0.354			D02CJX		0.252
ENC001928		0.354			D0U3GL		0.250

*Note: the compound similarity was calculated by RDKIT.