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	Tricycloalternarene 2a
	Molecular Formula	C21H30O4
	IUPAC Name*	5-hydroxy-1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
	SMILES	CC(CC/C=C(\C)/CO)C1=CCC2(C1CC3=C(O2)C(CCC3=O)O)C
	InChI	InChI=1S/C21H30O4/c1-13(12-22)5-4-6-14(2)15-9-10-21(3)17(15)11-16-18(23)7-8-19(24)20(16)25-21/h5,9,14,17,19,22,24H,4,6-8,10-12H2,1-3H3/b13-5+
	InChIKey	BDMIMSPBTFWTBC-WLRTZDKTSA-N
	Synonyms	Tricycloalternarene 2a; 103873-60-5; 3,3a,6,7,9,9a-hexahydro-5-hydroxy-1[(e)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methylcyclopenta[b]chromen-8(5h)-one; Cyclopenta(b)(1)benzopyran-8(3H)-one, 3a,5,6,7,9,9a-hexahydro-5-hydroxy-1-(6-hydroxy-1,5-dimethyl-4-hexenyl)-3a-methyl-
	CAS	103873-60-5
	PubChem CID	6443494
	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: Sesquiterpenoids	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:	346.5	ALogp:	2.1
HBD:	2	HBA:	4
Rotatable Bonds:	5	Lipinski's rule of five:	Accepted
Polar Surface Area:	66.8	Aromatic Rings:	3
Heavy Atoms:	25	QED Weighted:	0.733

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.508	MDCK Permeability:	0.00002150
Pgp-inhibitor:	0.023	Pgp-substrate:	0.005
Human Intestinal Absorption (HIA):	0.149	20% Bioavailability (F20%):	0.907
30% Bioavailability (F30%):	0.023

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.785	Plasma Protein Binding (PPB):	78.92%
Volume Distribution (VD):	1.333	Fu:	10.99%

ADMET: Metabolism

CYP1A2-inhibitor:	0.018	CYP1A2-substrate:	0.195
CYP2C19-inhibitor:	0.021	CYP2C19-substrate:	0.581
CYP2C9-inhibitor:	0.023	CYP2C9-substrate:	0.221
CYP2D6-inhibitor:	0.005	CYP2D6-substrate:	0.594
CYP3A4-inhibitor:	0.435	CYP3A4-substrate:	0.261

ADMET: Excretion

Clearance (CL):

15.152

Half-life (T1/2):

0.637

ADMET: Toxicity

hERG Blockers:	0.003	Human Hepatotoxicity (H-HT):	0.323
Drug-inuced Liver Injury (DILI):	0.317	AMES Toxicity:	0.008
Rat Oral Acute Toxicity:	0.576	Maximum Recommended Daily Dose:	0.527
Skin Sensitization:	0.042	Carcinogencity:	0.882
Eye Corrosion:	0.004	Eye Irritation:	0.026
Respiratory Toxicity:	0.714

*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
ENC001868		0.792			D0T2PL		0.238
ENC005805		0.792			D04VIS		0.234
ENC005807		0.792			D02VPX		0.231
ENC003211		0.704			D08SVH		0.228
ENC003123		0.655			D0K5WS		0.225
ENC005806		0.628			D0L7AS		0.222
ENC004443		0.624			D04ATM		0.221
ENC003212		0.551			D0Y7IU		0.220
ENC003124		0.511			D04QNO		0.220
ENC003577		0.505			D05BTM		0.218

*Note: the compound similarity was calculated by RDKIT.