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	Demethyltrichodimerol
	Molecular Formula	C27H30O8
	IUPAC Name*	(1S,3R,4R,6Z,8S,10R,11R,13Z)-3,10-dihydroxy-6,13-bis[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,4,8-trimethyl-2,9-dioxapentacyclo[8.4.0.03,8.04,14.07,11]tetradecane-5,12-dione
	SMILES	C/C=C/C=C/C(=C/1\C2[C@@H]3C(=O)/C(=C(/C=C/C=C/C)\O)/C4[C@](C1=O)([C@@]5([C@]2(O[C@]3([C@]4(O5)C)O)C)O)C)/O
	InChI	InChI=1S/C27H30O8/c1-6-8-10-12-14(28)16-18-19-20(30)17(15(29)13-11-9-7-2)21-23(3,22(16)31)27(33)24(18,4)34-26(19,32)25(21,5)35-27/h6-13,18-19,21,28-29,32-33H,1-5H3/b8-6+,9-7+,12-10+,13-11+,16-14-,17-15+/t18?,19-,21?,23-,24+,25+,26-,27-/m1/s1
	InChIKey	ULPDBVGKXVRYQX-NJLDYWKQSA-N
	Synonyms	Demethyltrichodimerol
	CAS	NA
	PubChem CID	139586846
	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:	482.5	ALogp:	2.1
HBD:	4	HBA:	8
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	134.0	Aromatic Rings:	5
Heavy Atoms:	35	QED Weighted:	0.271

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.176	MDCK Permeability:	0.00002470
Pgp-inhibitor:	0.992	Pgp-substrate:	0.005
Human Intestinal Absorption (HIA):	0.077	20% Bioavailability (F20%):	0.002
30% Bioavailability (F30%):	0.025

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.754	Plasma Protein Binding (PPB):	75.19%
Volume Distribution (VD):	2.176	Fu:	12.00%

ADMET: Metabolism

CYP1A2-inhibitor:	0.007	CYP1A2-substrate:	0.835
CYP2C19-inhibitor:	0.019	CYP2C19-substrate:	0.797
CYP2C9-inhibitor:	0.015	CYP2C9-substrate:	0.007
CYP2D6-inhibitor:	0.001	CYP2D6-substrate:	0.087
CYP3A4-inhibitor:	0.159	CYP3A4-substrate:	0.92

ADMET: Excretion

Clearance (CL):

7.965

Half-life (T1/2):

0.074

ADMET: Toxicity

hERG Blockers:	0.02	Human Hepatotoxicity (H-HT):	0.159
Drug-inuced Liver Injury (DILI):	0.861	AMES Toxicity:	0.096
Rat Oral Acute Toxicity:	0.944	Maximum Recommended Daily Dose:	0.958
Skin Sensitization:	0.794	Carcinogencity:	0.899
Eye Corrosion:	0.004	Eye Irritation:	0.018
Respiratory Toxicity:	0.969

*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
ENC004472		0.727			D0FG6M		0.225
ENC005987		0.712			D0KR9U		0.186
ENC003762		0.532			D0G3PI		0.186
ENC003128		0.524			D00DKK		0.186
ENC003500		0.500			D02DGU		0.186
ENC003887		0.500			D0H2MO		0.181
ENC003250		0.477			D0E9KA		0.181
ENC003886		0.434			D0J2NK		0.176
ENC002144		0.415			D0G6AB		0.173
ENC003579		0.390			D0MY8N		0.172

*Note: the compound similarity was calculated by RDKIT.