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	Territrem C
	Molecular Formula	C28H32O9
	IUPAC Name*	(1S,2S,7R,10R)-1,7-dihydroxy-14-(4-hydroxy-3,5-dimethoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione
	SMILES	C[C@@]12CC[C@@]3([C@@]([C@]1(CC4=C(O2)C=C(OC4=O)C5=CC(=C(C(=C5)OC)O)OC)O)(C(=O)C=CC3(C)C)C)O
	InChI	InChI=1S/C28H32O9/c1-24(2)8-7-21(29)26(4)27(24,32)10-9-25(3)28(26,33)14-16-18(37-25)13-17(36-23(16)31)15-11-19(34-5)22(30)20(12-15)35-6/h7-8,11-13,30,32-33H,9-10,14H2,1-6H3/t25-,26+,27-,28-/m1/s1
	InChIKey	FTTNXWIFPFEOQT-JUDWXZBOSA-N
	Synonyms	Territrem C; 89020-33-7; CHEMBL3632858; DTXSID60897216; BDBM50130204; 4a,6,6a,12,12a,12b-hexahydro-4a,12a-dihydroxy-4,4,6a,12b-tetramethyl-9-(3,5-dimethoxy-4-hydroxyphenyl)-4H,11H-naphtho(2.1-b)pyrano(3,4-e)pyran-1,11(5H)-dione; 4H,11H-Naphtho(2,1-b)pyrano(3,4-e)pyran-1,11(5H)-dione, 4a,6,6a,12,12a,12b-hexahydro-4a,12a-dihydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-4,4,6a,12b-tetramethyl-, (4aR-(4a-alpha,6a-beta,12a-alpha,12b-beta))-
	CAS	89020-33-7
	PubChem CID	160306
	ChEMBL ID	CHEMBL3632858

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Naphthopyrans Subclass: No Rank at Level Subclass Direct Parent: Naphthopyrans	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:	512.5	ALogp:	2.5
HBD:	3	HBA:	9
Rotatable Bonds:	3	Lipinski's rule of five:	Rejected
Polar Surface Area:	132.0	Aromatic Rings:	5
Heavy Atoms:	37	QED Weighted:	0.559

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.891	MDCK Permeability:	0.00001370
Pgp-inhibitor:	0.923	Pgp-substrate:	0.008
Human Intestinal Absorption (HIA):	0.591	20% Bioavailability (F20%):	0.913
30% Bioavailability (F30%):	0.978

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.099	Plasma Protein Binding (PPB):	80.02%
Volume Distribution (VD):	1.062	Fu:	14.57%

ADMET: Metabolism

CYP1A2-inhibitor:	0.457	CYP1A2-substrate:	0.979
CYP2C19-inhibitor:	0.322	CYP2C19-substrate:	0.739
CYP2C9-inhibitor:	0.646	CYP2C9-substrate:	0.201
CYP2D6-inhibitor:	0.232	CYP2D6-substrate:	0.172
CYP3A4-inhibitor:	0.814	CYP3A4-substrate:	0.876

ADMET: Excretion

Clearance (CL):

7.093

Half-life (T1/2):

0.293

ADMET: Toxicity

hERG Blockers:	0.044	Human Hepatotoxicity (H-HT):	0.732
Drug-inuced Liver Injury (DILI):	0.7	AMES Toxicity:	0.009
Rat Oral Acute Toxicity:	0.433	Maximum Recommended Daily Dose:	0.92
Skin Sensitization:	0.282	Carcinogencity:	0.965
Eye Corrosion:	0.003	Eye Irritation:	0.007
Respiratory Toxicity:	0.95

*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
ENC003232		0.560			D06GCK		0.331
ENC003231		0.419			D09NIB		0.259
ENC002037		0.415			D0V8HJ		0.250
ENC003130		0.370			D0C1SF		0.250
ENC002102		0.351			D0D4HN		0.250
ENC002118		0.347			D0F7CS		0.247
ENC003422		0.329			D09DHY		0.241
ENC003423		0.329			D02LZB		0.241
ENC003409		0.328			D01DBQ		0.241
ENC000970		0.325			D07MGA		0.238

*Note: the compound similarity was calculated by RDKIT.