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	Trichoverrol B
	Molecular Formula	C23H32O7
	IUPAC Name*	[(1S,2R,7R,9R,11R,12S)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (2Z,4E,6S,7R)-6,7-dihydroxyocta-2,4-dienoate
	SMILES	CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@@]34CO4)O2)OC(=O)/C=C\C=C\[C@@H]([C@@H](C)O)O)C)CO
	InChI	InChI=1S/C23H32O7/c1-14-8-9-22(12-24)18(10-14)29-19-11-17(21(22,3)23(19)13-28-23)30-20(27)7-5-4-6-16(26)15(2)25/h4-7,10,15-19,24-26H,8-9,11-13H2,1-3H3/b6-4+,7-5-/t15-,16+,17-,18-,19-,21-,22-,23+/m1/s1
	InChIKey	QFKRKMXPKBHGGO-ACGMSUMJSA-N
	Synonyms	Trichoverrol B; 76685-83-1; W4NA17W416; [(1S,2R,7R,9R,11R,12S)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (2Z,4E,6S,7R)-6,7-dihydroxyocta-2,4-dienoate; UNII-W4NA17W416; Trichothec-9-ene-4,15-diol, 12,13-epoxy-, 4-((2Z,4E,6S,7R)-6,7-dihydroxy-2,4-octadienoate), (4beta)-; Q27896816; TRICHOTHEC-9-ENE-4,15-DIOL, 12,13-EPOXY-, 4-((2Z,4E,6S,7R)-6,7-DIHYDROXY-2,4-OCTADIENOATE), (4.BETA.)-; TRICHOTHEC-9-ENE-4,15-DIOL, 12,13-EPOXY-, 4-(6,7-DIHYDROXY-2,4-OCTADIENOATE), (4.BETA.(2Z,4E,6S,7R))-
	CAS	76685-83-1
	PubChem CID	6440552
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Sesquiterpenoids Direct Parent: Trichothecenes	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:	420.5	ALogp:	0.6
HBD:	3	HBA:	7
Rotatable Bonds:	7	Lipinski's rule of five:	Accepted
Polar Surface Area:	109.0	Aromatic Rings:	4
Heavy Atoms:	30	QED Weighted:	0.198

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.152	MDCK Permeability:	0.00001760
Pgp-inhibitor:	0.603	Pgp-substrate:	0.155
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.519
30% Bioavailability (F30%):	0.428

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.204	Plasma Protein Binding (PPB):	78.03%
Volume Distribution (VD):	0.87	Fu:	17.03%

ADMET: Metabolism

CYP1A2-inhibitor:	0.035	CYP1A2-substrate:	0.194
CYP2C19-inhibitor:	0.349	CYP2C19-substrate:	0.506
CYP2C9-inhibitor:	0.246	CYP2C9-substrate:	0.041
CYP2D6-inhibitor:	0.009	CYP2D6-substrate:	0.058
CYP3A4-inhibitor:	0.557	CYP3A4-substrate:	0.316

ADMET: Excretion

Clearance (CL):

4.865

Half-life (T1/2):

0.826

ADMET: Toxicity

hERG Blockers:	0.031	Human Hepatotoxicity (H-HT):	0.586
Drug-inuced Liver Injury (DILI):	0.36	AMES Toxicity:	0.972
Rat Oral Acute Toxicity:	0.384	Maximum Recommended Daily Dose:	0.674
Skin Sensitization:	0.81	Carcinogencity:	0.366
Eye Corrosion:	0.006	Eye Irritation:	0.08
Respiratory Toxicity:	0.132

*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
ENC003277		0.495			D0FG6M		0.254
ENC005756		0.449			D0Y2YP		0.212
ENC002231		0.424			D0Y7IU		0.209
ENC004001		0.365			D04QNO		0.209
ENC005222		0.361			D02JNM		0.206
ENC001879		0.351			D05ZTH		0.203
ENC006152		0.330			D08PIQ		0.202
ENC004775		0.324			D07DVK		0.198
ENC004660		0.310			D0CW1P		0.198
ENC003173		0.308			D0IT2G		0.198

*Note: the compound similarity was calculated by RDKIT.