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 D
	Molecular Formula	C23H27ClO6
	IUPAC Name*	(1S,10S,12R,13R,14R,17R)-8-chloro-12-hydroxy-10,13,14-trimethyl-5-[(E,3S)-3-methylpent-1-enyl]-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7-triene-9,16-dione
	SMILES	CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3([C@H](C2=CO1)[C@H]4C(=O)O[C@@H]([C@H]([C@]4(O3)O)C)C)C)Cl
	InChI	InChI=1S/C23H27ClO6/c1-6-11(2)7-8-14-9-15-16(10-28-14)17-18-21(26)29-13(4)12(3)23(18,27)30-22(17,5)20(25)19(15)24/h7-13,17-18,27H,6H2,1-5H3/b8-7+/t11-,12+,13+,17+,18-,22-,23+/m0/s1
	InChIKey	VFAOIGZBHFMFIU-XSKLMDGHSA-N
	Synonyms	chaetomugilin D; CHEBI:68730; 1098081-38-9; CHEMBL494745; DTXSID201098682; Q27137149; (1S,10S,12R,13R,14R,17R)-8-chloro-12-hydroxy-10,13,14-trimethyl-5-[(E,3S)-3-methylpent-1-enyl]-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-6a,8,9-trimethyl-3-[(1E,3S)-3-methyl-1-penten-1-yl]-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-6a,8,9-trimethyl-3-[(1E,3S)-3-methylpent-1-en-1-yl]-6a,7a,8,9,11a,11b-hexahydro-6H,11H-pyrano[3',4':4,5]furo[2,3-h]isochromene-6,11-dione
	CAS	1098081-38-9
	PubChem CID	25148534
	ChEMBL ID	CHEMBL494745

*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:	434.9	ALogp:	3.3
HBD:	1	HBA:	6
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	82.1	Aromatic Rings:	4
Heavy Atoms:	30	QED Weighted:	0.661

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.612	MDCK Permeability:	0.00001400
Pgp-inhibitor:	0.009	Pgp-substrate:	0.003
Human Intestinal Absorption (HIA):	0.011	20% Bioavailability (F20%):	0.12
30% Bioavailability (F30%):	0.907

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.99	Plasma Protein Binding (PPB):	78.01%
Volume Distribution (VD):	2.427	Fu:	17.31%

ADMET: Metabolism

CYP1A2-inhibitor:	0.933	CYP1A2-substrate:	0.472
CYP2C19-inhibitor:	0.807	CYP2C19-substrate:	0.721
CYP2C9-inhibitor:	0.717	CYP2C9-substrate:	0.029
CYP2D6-inhibitor:	0.716	CYP2D6-substrate:	0.051
CYP3A4-inhibitor:	0.939	CYP3A4-substrate:	0.511

ADMET: Excretion

Clearance (CL):

6.365

Half-life (T1/2):

0.061

ADMET: Toxicity

hERG Blockers:	0.011	Human Hepatotoxicity (H-HT):	0.974
Drug-inuced Liver Injury (DILI):	0.935	AMES Toxicity:	0.309
Rat Oral Acute Toxicity:	0.858	Maximum Recommended Daily Dose:	0.871
Skin Sensitization:	0.927	Carcinogencity:	0.843
Eye Corrosion:	0.018	Eye Irritation:	0.055
Respiratory Toxicity:	0.984

*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
ENC002501		0.822			D0K7LU		0.204
ENC002533		0.813			D0G6AB		0.202
ENC004258		0.783			D0C1SF		0.197
ENC005231		0.634			D0I5DS		0.194
ENC002529		0.616			D0C8HR		0.185
ENC002613		0.574			D02GAC		0.185
ENC002612		0.500			D0D2TN		0.185
ENC005844		0.490			D0J2NK		0.184
ENC005878		0.490			D0R6RC		0.184
ENC002611		0.477			D06WTZ		0.184

*Note: the compound similarity was calculated by RDKIT.