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	Trichodermol
	Molecular Formula	C15H22O3
	IUPAC Name*	(1S,2R,7R,9R,11R,12S)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-ol
	SMILES	CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@@]34CO4)O2)O)C)C
	InChI	InChI=1S/C15H22O3/c1-9-4-5-13(2)11(6-9)18-12-7-10(16)14(13,3)15(12)8-17-15/h6,10-12,16H,4-5,7-8H2,1-3H3/t10-,11-,12-,13+,14-,15+/m1/s1
	InChIKey	XSUVNTHNQMGPIL-LACSLYJWSA-N
	Synonyms	Trichodermol; Roridin C; 2198-93-8; 709J50QEIQ; (2S,2'R,4'R,5'S,5a'R,9a'R)-5',5a',8'-trimethyl-2',3',4',5',5a',6',7',9a'-octahydrospiro[oxirane-2,10'-[2,5]methanobenzo[b]oxepin]-4'-ol; TRICHODERMOL [MI]; UNII-709J50QEIQ; CHEMBL2047177; BRN 1287601; 12,13-Epoxytrichothec-9-en-4-beta-ol; Trichothec-9-en-4-beta-ol, 12,13-epoxy-; (4-beta)-12,13-Epoxytrichothec-9-en-4-ol; 4.BETA.-HYDROXY-12,13-EPOXYTRICHOTHEC-9-ENE; Q26840798; Trichothec-9-en-4-ol, 12,13-epoxy-, (4-beta)-; TRICHOTHEC-9-EN-4-OL, 12,13-EPOXY-, (4.BETA.)-; (1S,2R,7R,9R,11R,12S)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-ol
	CAS	2198-93-8
	PubChem CID	12315016
	ChEMBL ID	CHEMBL2047177

*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:	250.33	ALogp:	1.2
HBD:	1	HBA:	3
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	42.0	Aromatic Rings:	4
Heavy Atoms:	18	QED Weighted:	0.531

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.815	MDCK Permeability:	0.00001490
Pgp-inhibitor:	0	Pgp-substrate:	0.374
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.006
30% Bioavailability (F30%):	0.011

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.237	Plasma Protein Binding (PPB):	64.36%
Volume Distribution (VD):	1.753	Fu:	27.48%

ADMET: Metabolism

CYP1A2-inhibitor:	0.059	CYP1A2-substrate:	0.551
CYP2C19-inhibitor:	0.162	CYP2C19-substrate:	0.839
CYP2C9-inhibitor:	0.062	CYP2C9-substrate:	0.072
CYP2D6-inhibitor:	0.007	CYP2D6-substrate:	0.154
CYP3A4-inhibitor:	0.156	CYP3A4-substrate:	0.376

ADMET: Excretion

Clearance (CL):

6.101

Half-life (T1/2):

0.429

ADMET: Toxicity

hERG Blockers:	0.044	Human Hepatotoxicity (H-HT):	0.775
Drug-inuced Liver Injury (DILI):	0.164	AMES Toxicity:	0.866
Rat Oral Acute Toxicity:	0.292	Maximum Recommended Daily Dose:	0.453
Skin Sensitization:	0.457	Carcinogencity:	0.125
Eye Corrosion:	0.024	Eye Irritation:	0.523
Respiratory Toxicity:	0.906

*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		0.683			D06IIB		0.255
ENC001879		0.607			D0L2LS		0.253
ENC005756		0.557			D04GJN		0.245
ENC006152		0.440			D0Y2YP		0.243
ENC001856		0.424			D0Y7IU		0.239
ENC004000		0.423			D04QNO		0.239
ENC004001		0.380			D0Z1XD		0.236
ENC004774		0.367			D0U3GL		0.236
ENC002696		0.351			D02JNM		0.236
ENC003173		0.351			D0P0HT		0.235

*Note: the compound similarity was calculated by RDKIT.