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	Kigelianolide
	Molecular Formula	C27H34O10
	IUPAC Name*	methyl (2S)-2-[(1S,3S,4R,8S,9S,12R,13R,14S,17S,19S)-8-(furan-3-yl)-4,17,19-trihydroxy-9,13,15-trimethyl-6-oxo-2,7-dioxahexacyclo[13.3.1.03,12.03,18.04,9.013,17]nonadecan-14-yl]-2-hydroxyacetate
	SMILES	C[C@@]12CC[C@@H]3[C@]4([C@H](C5(C[C@@]4(C6[C@@]3([C@]1(CC(=O)O[C@H]2C7=COC=C7)O)O[C@@H]6[C@H]5O)O)C)[C@@H](C(=O)OC)O)C
	InChI	InChI=1S/C27H34O10/c1-22-11-25(32)18-16(19(22)30)37-27(18)13(24(25,3)17(22)15(29)21(31)34-4)5-7-23(2)20(12-6-8-35-10-12)36-14(28)9-26(23,27)33/h6,8,10,13,15-20,29-30,32-33H,5,7,9,11H2,1-4H3/t13-,15+,16+,17+,18?,19-,20+,22?,23+,24+,25+,26-,27+/m1/s1
	InChIKey	IYYAUMDPBYPGGG-HFALMCGGSA-N
	Synonyms	Kigelianolide
	CAS	NA
	PubChem CID	102592682
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Oxepanes Subclass: No Rank at Level Subclass Direct Parent: Oxepanes	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:	518.6	ALogp:	-0.1
HBD:	4	HBA:	10
Rotatable Bonds:	4	Lipinski's rule of five:	Rejected
Polar Surface Area:	156.0	Aromatic Rings:	7
Heavy Atoms:	37	QED Weighted:	0.43

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.497	MDCK Permeability:	0.00003250
Pgp-inhibitor:	0.107	Pgp-substrate:	0.985
Human Intestinal Absorption (HIA):	0.766	20% Bioavailability (F20%):	0.972
30% Bioavailability (F30%):	0.982

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.259	Plasma Protein Binding (PPB):	63.47%
Volume Distribution (VD):	0.449	Fu:	34.18%

ADMET: Metabolism

CYP1A2-inhibitor:	0.003	CYP1A2-substrate:	0.936
CYP2C19-inhibitor:	0.015	CYP2C19-substrate:	0.4
CYP2C9-inhibitor:	0.012	CYP2C9-substrate:	0.024
CYP2D6-inhibitor:	0.002	CYP2D6-substrate:	0.09
CYP3A4-inhibitor:	0.869	CYP3A4-substrate:	0.295

ADMET: Excretion

Clearance (CL):

4.986

Half-life (T1/2):

0.211

ADMET: Toxicity

hERG Blockers:	0.062	Human Hepatotoxicity (H-HT):	0.79
Drug-inuced Liver Injury (DILI):	0.134	AMES Toxicity:	0.015
Rat Oral Acute Toxicity:	0.967	Maximum Recommended Daily Dose:	0.916
Skin Sensitization:	0.059	Carcinogencity:	0.654
Eye Corrosion:	0.003	Eye Irritation:	0.007
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
ENC003107		0.619			D02JNM		0.262
ENC004027		0.328			D0P0HT		0.254
ENC005525		0.309			D08PIQ		0.252
ENC002216		0.293			D0Y2YP		0.250
ENC003567		0.289			D02QJH		0.247
ENC003564		0.285			D0V9DZ		0.243
ENC002056		0.284			D0Q4SD		0.242
ENC000143		0.271			D06IIB		0.242
ENC003376		0.264			D03BLF		0.239
ENC005965		0.258			D07DVK		0.239

*Note: the compound similarity was calculated by RDKIT.