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	Armillarivin
	Molecular Formula	C23H28O5
	IUPAC Name*	[(2R,2aR,4aS,7aS,7bR)-3-formyl-6,6,7b-trimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate
	SMILES	CC1=CC(=CC(=C1C(=O)O[C@@H]2C[C@]3([C@@H]2C(=C[C@H]4[C@@H]3CC(C4)(C)C)C=O)C)O)O
	InChI	InChI=1S/C23H28O5/c1-12-5-15(25)7-17(26)19(12)21(27)28-18-10-23(4)16-9-22(2,3)8-13(16)6-14(11-24)20(18)23/h5-7,11,13,16,18,20,25-26H,8-10H2,1-4H3/t13-,16+,18-,20-,23-/m1/s1
	InChIKey	NFCOJBIECSQMAM-JQISRXLJSA-N
	Synonyms	Armillarivin; 135247-97-1; (+)-Armillarivin; DTXSID00159289; CHEBI:175056; [(2R,2aR,4aS,7aS,7bR)-3-formyl-6,6,7b-trimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate; [(2R,2aR,4aS,7aS,7bR)-3-ormyl-6,6,7b-trimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate; Benzoic acid, 2,4-dihydroxy-6-methyl-, 3-formyl-2,2a,4a,5,6,7,7a,7b-octahydro-6,6,7b-trimethyl-1H-cyclobut(e)inden-2-yl ester, (2alpha,2abeta,4aalpha,7aalpha,7bbeta)-(+)-
	CAS	135247-97-1
	PubChem CID	131867
	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: Melleolides and analogues	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:	384.5	ALogp:	5.1
HBD:	2	HBA:	5
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	83.8	Aromatic Rings:	4
Heavy Atoms:	28	QED Weighted:	0.581

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.048	MDCK Permeability:	0.00002420
Pgp-inhibitor:	0.008	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.057	20% Bioavailability (F20%):	0.832
30% Bioavailability (F30%):	0.017

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.12	Plasma Protein Binding (PPB):	95.59%
Volume Distribution (VD):	0.597	Fu:	2.85%

ADMET: Metabolism

CYP1A2-inhibitor:	0.699	CYP1A2-substrate:	0.251
CYP2C19-inhibitor:	0.861	CYP2C19-substrate:	0.218
CYP2C9-inhibitor:	0.862	CYP2C9-substrate:	0.939
CYP2D6-inhibitor:	0.914	CYP2D6-substrate:	0.366
CYP3A4-inhibitor:	0.86	CYP3A4-substrate:	0.376

ADMET: Excretion

Clearance (CL):

3.626

Half-life (T1/2):

0.703

ADMET: Toxicity

hERG Blockers:	0.142	Human Hepatotoxicity (H-HT):	0.833
Drug-inuced Liver Injury (DILI):	0.146	AMES Toxicity:	0.071
Rat Oral Acute Toxicity:	0.073	Maximum Recommended Daily Dose:	0.975
Skin Sensitization:	0.928	Carcinogencity:	0.57
Eye Corrosion:	0.231	Eye Irritation:	0.927
Respiratory Toxicity:	0.869

*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
ENC005899		0.770			D0P1FO		0.239
ENC001937		0.515			D05VQI		0.236
ENC003224		0.495			D0E9KA		0.234
ENC002973		0.406			D0P0HT		0.233
ENC002972		0.398			D0D2TN		0.231
ENC005503		0.394			D0CZ1Q		0.231
ENC002788		0.386			D0I5DS		0.231
ENC002726		0.382			D04GJN		0.231
ENC000729		0.375			D07VBA		0.230
ENC003952		0.364			D00GOS		0.228

*Note: the compound similarity was calculated by RDKIT.