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	Trichodermatide A
	Molecular Formula	C22H32O7
	IUPAC Name*	(1R,3S,4S,6R,9S,10S,15R,18S)-4-hexyl-9,10,15-trihydroxy-5,11,19-trioxapentacyclo[8.7.1.13,6.06,18.012,17]nonadec-12(17)-en-16-one
	SMILES	CCCCCC[C@H]1[C@@H]2C[C@@H]3[C@@H]4[C@@](O2)(O1)CC[C@@H]([C@]4(OC5=C3C(=O)[C@@H](CC5)O)O)O
	InChI	InChI=1S/C22H32O7/c1-2-3-4-5-6-14-16-11-12-18-15(8-7-13(23)19(18)25)29-22(26)17(24)9-10-21(27-14,28-16)20(12)22/h12-14,16-17,20,23-24,26H,2-11H2,1H3/t12-,13+,14-,16-,17-,20+,21+,22+/m0/s1
	InChIKey	KBMYUOJGZWMLOK-OBPUOHQXSA-N
	Synonyms	Trichodermatide A; DTXSID201043782; (1R,3S,4S,6R,9S,10S,15R,18S)-4-Hexyl-9,10,15-trihydroxy-5,11,19-trioxapentacyclo[8.7.1.13,6.06,18.012,17]nonadec-12(17)-en-16-one; 1004302-91-3
	CAS	1004302-91-3
	PubChem CID	24777079
	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:	408.5	ALogp:	1.9
HBD:	3	HBA:	7
Rotatable Bonds:	5	Lipinski's rule of five:	Accepted
Polar Surface Area:	105.0	Aromatic Rings:	5
Heavy Atoms:	29	QED Weighted:	0.601

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.783	MDCK Permeability:	0.00002970
Pgp-inhibitor:	0.977	Pgp-substrate:	0.117
Human Intestinal Absorption (HIA):	0.131	20% Bioavailability (F20%):	0.453
30% Bioavailability (F30%):	0.677

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.239	Plasma Protein Binding (PPB):	87.28%
Volume Distribution (VD):	1.377	Fu:	5.14%

ADMET: Metabolism

CYP1A2-inhibitor:	0.008	CYP1A2-substrate:	0.926
CYP2C19-inhibitor:	0.061	CYP2C19-substrate:	0.574
CYP2C9-inhibitor:	0.047	CYP2C9-substrate:	0.059
CYP2D6-inhibitor:	0.006	CYP2D6-substrate:	0.247
CYP3A4-inhibitor:	0.146	CYP3A4-substrate:	0.183

ADMET: Excretion

Clearance (CL):

14.008

Half-life (T1/2):

0.104

ADMET: Toxicity

hERG Blockers:	0.077	Human Hepatotoxicity (H-HT):	0.245
Drug-inuced Liver Injury (DILI):	0.136	AMES Toxicity:	0.423
Rat Oral Acute Toxicity:	0.896	Maximum Recommended Daily Dose:	0.893
Skin Sensitization:	0.814	Carcinogencity:	0.535
Eye Corrosion:	0.003	Eye Irritation:	0.018
Respiratory Toxicity:	0.87

*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
ENC003134		0.429			D04VIS		0.271
ENC005832		0.418			D00CTS		0.268
ENC005892		0.388			D0S0NK		0.248
ENC005467		0.388			D0L7AS		0.248
ENC005831		0.366			D0XN8C		0.237
ENC002090		0.359			D04QNO		0.235
ENC005893		0.339			D0Y7IU		0.235
ENC002643		0.327			D02AXG		0.231
ENC005927		0.327			D0Z1FX		0.226
ENC002146		0.327			D0V0IX		0.226

*Note: the compound similarity was calculated by RDKIT.