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	13-hydroxymelleolide K
	Molecular Formula	C23H27ClO7
	IUPAC Name*	[(2R,2aS,4aR,7aR,7bR)-3-formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl] 3-chloro-4,6-dihydroxy-2-methylbenzoate
	SMILES	CC1=C(C(=CC(=C1Cl)O)O)C(=O)O[C@@H]2C[C@]3([C@@]2(C(=C[C@]4([C@@H]3CC(C4)(C)C)O)C=O)O)C
	InChI	InChI=1S/C23H27ClO7/c1-11-17(13(26)5-14(27)18(11)24)19(28)31-16-8-21(4)15-7-20(2,3)10-22(15,29)6-12(9-25)23(16,21)30/h5-6,9,15-16,26-27,29-30H,7-8,10H2,1-4H3/t15-,16-,21-,22+,23+/m1/s1
	InChIKey	YLRYEAULWVNKHX-ORDITMOKSA-N
	Synonyms	13-hydroxymelleolide K; SCHEMBL12242921
	CAS	NA
	PubChem CID	53493214
	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: Sesquiterpenoids Direct Parent: Melleolides and analogues	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:	450.9	ALogp:	3.7
HBD:	4	HBA:	7
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	124.0	Aromatic Rings:	4
Heavy Atoms:	31	QED Weighted:	0.407

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.039	MDCK Permeability:	0.00001580
Pgp-inhibitor:	0.002	Pgp-substrate:	0.151
Human Intestinal Absorption (HIA):	0.016	20% Bioavailability (F20%):	0.102
30% Bioavailability (F30%):	0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.555	Plasma Protein Binding (PPB):	96.11%
Volume Distribution (VD):	0.962	Fu:	3.75%

ADMET: Metabolism

CYP1A2-inhibitor:	0.256	CYP1A2-substrate:	0.511
CYP2C19-inhibitor:	0.685	CYP2C19-substrate:	0.142
CYP2C9-inhibitor:	0.778	CYP2C9-substrate:	0.588
CYP2D6-inhibitor:	0.554	CYP2D6-substrate:	0.121
CYP3A4-inhibitor:	0.804	CYP3A4-substrate:	0.253

ADMET: Excretion

Clearance (CL):

9.243

Half-life (T1/2):

0.425

ADMET: Toxicity

hERG Blockers:	0.115	Human Hepatotoxicity (H-HT):	0.226
Drug-inuced Liver Injury (DILI):	0.182	AMES Toxicity:	0.204
Rat Oral Acute Toxicity:	0.247	Maximum Recommended Daily Dose:	0.954
Skin Sensitization:	0.325	Carcinogencity:	0.827
Eye Corrosion:	0.012	Eye Irritation:	0.562
Respiratory Toxicity:	0.959

*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
ENC001937		0.705			D0C8HR		0.248
ENC005899		0.524			D0R6RC		0.235
ENC003224		0.405			D07DVK		0.227
ENC000887		0.386			D02GAC		0.225
ENC005503		0.339			D0E9KA		0.224
ENC003450		0.325			D0P0HT		0.222
ENC003451		0.325			D08NQZ		0.221
ENC003449		0.320			D04GJN		0.220
ENC003838		0.320			D0FL5V		0.217
ENC003839		0.320			D0CW1P		0.217

*Note: the compound similarity was calculated by RDKIT.