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	chaetomugilin A
	Molecular Formula	C23H27ClO7
	IUPAC Name*	(1S,10S,12R,13R,14R,17R)-8-chloro-12-hydroxy-5-[(E,3R,4R)-4-hydroxy-3-methylpent-1-enyl]-10,13,14-trimethyl-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7-triene-9,16-dione
	SMILES	C[C@@H]1[C@H](OC(=O)[C@H]2[C@@]1(O[C@]3([C@@H]2C4=COC(=CC4=C(C3=O)Cl)/C=C/[C@@H](C)[C@@H](C)O)C)O)C
	InChI	InChI=1S/C23H27ClO7/c1-10(12(3)25)6-7-14-8-15-16(9-29-14)17-18-21(27)30-13(4)11(2)23(18,28)31-22(17,5)20(26)19(15)24/h6-13,17-18,25,28H,1-5H3/b7-6+/t10-,11-,12-,13-,17-,18+,22+,23-/m1/s1
	InChIKey	LNHWUFUMZSBRBY-YELMBXGASA-N
	Synonyms	chaetomugilin A; CHEBI:68805; 1041640-66-7; 11-Epichaetomugilin A; CHEMBL494746; DTXSID201098406; Q27137189; (1S,10S,12R,13R,14R,17R)-8-chloro-12-hydroxy-5-[(E,3R,4R)-4-hydroxy-3-methylpent-1-enyl]-10,13,14-trimethyl-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7-triene-9,16-dione; (6aS,7aR,8R,9R,11aR,11bS)-5-Chloro-6a,7a,8,9,11a,11b-hexahydro-7a-hydroxy-3-[(1E,3R,4R)-4-hydroxy-3-methyl-1-penten-1-yl]-6a,8,9-trimethyl-6H,11H-pyrano[3',4':4,5]furo[2,3-h]-2-benzopyran-6,11-dione; (6aS,7aR,8R,9R,11aR,11bS)-5-chloro-7a-hydroxy-3-[(1E,3R,4R)-4-hydroxy-3-methylpent-1-en-1-yl]-6a,8,9-trimethyl-6a,7a,8,9,11a,11b-hexahydro-6H,11H-pyrano[3',4':4,5]furo[2,3-h]isochromene-6,11-dione
	CAS	1041640-66-7
	PubChem CID	24857881
	ChEMBL ID	CHEMBL494746

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Lactones Subclass: Delta valerolactones Direct Parent: Delta valerolactones	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:	2.0
HBD:	2	HBA:	7
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	102.0	Aromatic Rings:	4
Heavy Atoms:	31	QED Weighted:	0.634

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.711	MDCK Permeability:	0.00001210
Pgp-inhibitor:	0.002	Pgp-substrate:	0.021
Human Intestinal Absorption (HIA):	0.016	20% Bioavailability (F20%):	0.035
30% Bioavailability (F30%):	0.898

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.895	Plasma Protein Binding (PPB):	75.92%
Volume Distribution (VD):	1.989	Fu:	16.26%

ADMET: Metabolism

CYP1A2-inhibitor:	0.838	CYP1A2-substrate:	0.644
CYP2C19-inhibitor:	0.352	CYP2C19-substrate:	0.791
CYP2C9-inhibitor:	0.255	CYP2C9-substrate:	0.033
CYP2D6-inhibitor:	0.266	CYP2D6-substrate:	0.059
CYP3A4-inhibitor:	0.899	CYP3A4-substrate:	0.678

ADMET: Excretion

Clearance (CL):

2.762

Half-life (T1/2):

0.184

ADMET: Toxicity

hERG Blockers:	0.008	Human Hepatotoxicity (H-HT):	0.966
Drug-inuced Liver Injury (DILI):	0.946	AMES Toxicity:	0.044
Rat Oral Acute Toxicity:	0.828	Maximum Recommended Daily Dose:	0.407
Skin Sensitization:	0.901	Carcinogencity:	0.398
Eye Corrosion:	0.004	Eye Irritation:	0.031
Respiratory Toxicity:	0.983

*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
ENC002532		0.822			D0G6AB		0.208
ENC004258		0.747			D0K7LU		0.200
ENC002533		0.670			D0C1SF		0.194
ENC002611		0.583			D0I5DS		0.191
ENC004405		0.523			D0L7LC		0.191
ENC005231		0.518			D0J2NK		0.190
ENC002778		0.510			D0R6RC		0.190
ENC002610		0.510			D06YFA		0.188
ENC002777		0.500			D0KR9U		0.185
ENC002529		0.500			D0C8HR		0.182

*Note: the compound similarity was calculated by RDKIT.