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	Hypocrellin b
	Molecular Formula	C30H24O9
	IUPAC Name*	12-acetyl-9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione
	SMILES	CC1=C(C2=C3C4=C(C1)C(=C(C5=C4C(=C6C3=C(C(=O)C=C6OC)C(=C2OC)O)C(=CC5=O)OC)O)OC)C(=O)C
	InChI	InChI=1S/C30H24O9/c1-10-7-12-18-23-19(27(34)29(12)38-5)13(32)8-15(36-3)21(23)22-16(37-4)9-14(33)20-25(22)24(18)26(17(10)11(2)31)30(39-6)28(20)35/h8-9,34-35H,7H2,1-6H3
	InChIKey	SBMXTMAIKRQSQE-UHFFFAOYSA-N
	Synonyms	hypocrellin b; Hypocrellin C; 123940-54-5; 149457-83-0; 12-acetyl-9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione; 1H-Cyclohepta[ghi]perylene-6,11-dione,3-acetyl-5,12-dihydroxy-4,8,9,13-tetramethoxy-2-methyl-; Shiraiachrome C; CHEMBL2029624; CHEMBL4793204; SCHEMBL13121633; SCHEMBL14302232; ZINC689953; HY-N1453; HY-N6081; YEA94054; MFCD00467741; AKOS037514883; CS-0016899; CS-0032509; (E)-13-acetyl-3,8-dihydroxy-1,5,6,10-tetramethoxy-12-methyl-2H-cyclohepta[ghi]perylene-2,9(11H)-dione
	CAS	123940-54-5
	PubChem CID	1023768
	ChEMBL ID	CHEMBL2029624

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Perylenequinones Subclass: No Rank at Level Subclass Direct Parent: Perylenequinones	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:	528.5	ALogp:	4.3
HBD:	2	HBA:	9
Rotatable Bonds:	5	Lipinski's rule of five:	Rejected
Polar Surface Area:	129.0	Aromatic Rings:	6
Heavy Atoms:	39	QED Weighted:	0.244

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.1	MDCK Permeability:	0.00000940
Pgp-inhibitor:	0.223	Pgp-substrate:	0.183
Human Intestinal Absorption (HIA):	0.898	20% Bioavailability (F20%):	0
30% Bioavailability (F30%):	0.007

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.002	Plasma Protein Binding (PPB):	66.03%
Volume Distribution (VD):	0.64	Fu:	45.57%

ADMET: Metabolism

CYP1A2-inhibitor:	0.276	CYP1A2-substrate:	0.981
CYP2C19-inhibitor:	0.03	CYP2C19-substrate:	0.389
CYP2C9-inhibitor:	0.361	CYP2C9-substrate:	0.835
CYP2D6-inhibitor:	0.007	CYP2D6-substrate:	0.162
CYP3A4-inhibitor:	0.021	CYP3A4-substrate:	0.061

ADMET: Excretion

Clearance (CL):

1.126

Half-life (T1/2):

0.417

ADMET: Toxicity

hERG Blockers:	0.002	Human Hepatotoxicity (H-HT):	0.054
Drug-inuced Liver Injury (DILI):	0.972	AMES Toxicity:	0.135
Rat Oral Acute Toxicity:	0.112	Maximum Recommended Daily Dose:	0.237
Skin Sensitization:	0.471	Carcinogencity:	0.015
Eye Corrosion:	0.012	Eye Irritation:	0.867
Respiratory Toxicity:	0.185

*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
ENC004029		0.726			D09DHY		0.338
ENC003190		0.672			D06GCK		0.326
ENC001117		0.672			D02LZB		0.312
ENC001118		0.621			D01FFA		0.250
ENC001491		0.456			D0C1SF		0.248
ENC001501		0.451			D03RTK		0.248
ENC002093		0.451			D0Y7TS		0.240
ENC002002		0.442			D0V8HJ		0.234
ENC003042		0.439			D0V6OA		0.234
ENC003154		0.432			D0G4KG		0.233

*Note: the compound similarity was calculated by RDKIT.