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	Penicillide
	Molecular Formula	C21H24O6
	IUPAC Name*	6-hydroxy-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one
	SMILES	CC1=CC2=C(C(=C1)O)OC3=C(C(=C(C=C3)[C@H](CC(C)C)O)OC)C(=O)OC2
	InChI	InChI=1S/C21H24O6/c1-11(2)7-15(22)14-5-6-17-18(20(14)25-4)21(24)26-10-13-8-12(3)9-16(23)19(13)27-17/h5-6,8-9,11,15,22-23H,7,10H2,1-4H3/t15-/m0/s1
	InChIKey	UOWGLBYIKHMCIS-HNNXBMFYSA-N
	Synonyms	PENICILLIDE; Vermixocin A; AS-186a; 55303-92-9; CHEMBL325752; 11-hydroxy-3-[(1s)-1-hydroxy-3-methylbutyl]-4-methoxy-9-methyl-5h,7h-dibenzo[b,g][1,5]dioxocin-5-one; CHEBI:65443; 2B37T22RU5; 6-hydroxy-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one; Penicilide; 11-HYDROXY-3-((1S)-1-HYDROXY-3-METHYLBUTYL)-4-METHOXY-9-METHYL-5H,7H-DIBENZO(B,G)(1,5)DIOXOCIN-5-ONE; UNII-2B37T22RU5; SCHEMBL5940739; DTXSID90970627; ZINC6070256; BDBM50167286; HB4020; HY-126455; CS-0104589; Q27133889; 11-Hydroxy-3-((S)-1-hydroxy-3-methyl-butyl)-4-methoxy-9-methyl-7H-6,12-dioxa-dibenzo[a,d]cycloocten-5-one; 11-Hydroxy-3-(1-hydroxy-3-methylbutyl)-4-methoxy-9-methyl-5H,7H-dibenzo[b,g][1,5]dioxocin-5-one; 3-(1'-Hydroxy-3'-methylbutyl)-11-hydroxy-4-methoxy-9-methyl-5H,7H-dibenzo(c,f)(1,5)-dioxocin-5-one; 5H,7H-DIBENZO(B,G)(1,5)DIOXOCIN-5-ONE, 11-HYDROXY-3-((1S)-1-HYDROXY-3-METHYLBUTYL)-4-METHOXY-9-METHYL-; 5H,7H-Dibenzo(b,g)(1,5)dioxocin-5-one, 11-hydroxy-3-(1-hydroxy-3-methylbutyl)-4-methoxy-9-methyl-, (S)-
	CAS	55303-92-9
	PubChem CID	124213
	ChEMBL ID	CHEMBL325752

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic oxygen compounds Class: Organooxygen compounds Subclass: Ethers Direct Parent: Diarylethers	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:	372.4	ALogp:	3.7
HBD:	2	HBA:	6
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	85.2	Aromatic Rings:	3
Heavy Atoms:	27	QED Weighted:	0.749

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.012	MDCK Permeability:	0.00002150
Pgp-inhibitor:	0.043	Pgp-substrate:	0.013
Human Intestinal Absorption (HIA):	0.017	20% Bioavailability (F20%):	0.042
30% Bioavailability (F30%):	0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.293	Plasma Protein Binding (PPB):	97.97%
Volume Distribution (VD):	0.625	Fu:	3.85%

ADMET: Metabolism

CYP1A2-inhibitor:	0.862	CYP1A2-substrate:	0.849
CYP2C19-inhibitor:	0.893	CYP2C19-substrate:	0.528
CYP2C9-inhibitor:	0.799	CYP2C9-substrate:	0.873
CYP2D6-inhibitor:	0.554	CYP2D6-substrate:	0.549
CYP3A4-inhibitor:	0.46	CYP3A4-substrate:	0.454

ADMET: Excretion

Clearance (CL):

12.941

Half-life (T1/2):

0.537

ADMET: Toxicity

hERG Blockers:	0.037	Human Hepatotoxicity (H-HT):	0.019
Drug-inuced Liver Injury (DILI):	0.16	AMES Toxicity:	0.318
Rat Oral Acute Toxicity:	0.863	Maximum Recommended Daily Dose:	0.958
Skin Sensitization:	0.565	Carcinogencity:	0.922
Eye Corrosion:	0.003	Eye Irritation:	0.703
Respiratory Toxicity:	0.589

*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
ENC001921		1.000			D04UTT		0.310
ENC004018		0.805			D0L1JW		0.294
ENC002005		0.773			D06GCK		0.288
ENC002740		0.724			D06GIP		0.288
ENC004016		0.721			D07MGA		0.286
ENC004017		0.682			D04TDQ		0.282
ENC006147		0.644			D02FCQ		0.277
ENC003674		0.625			D0Z1WA		0.272
ENC004019		0.621			D03DJL		0.268
ENC001927		0.606			D02LZB		0.263

*Note: the compound similarity was calculated by RDKIT.