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	Cytoskyrin B
	Molecular Formula	C30H22O12
	IUPAC Name*	(14R,28S)-8,14,23,25,28-pentahydroxy-6,21-dimethoxyoctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,19(24),20,22,25-heptaene-3,10,12,18,27-pentone
	SMILES	COC1=CC2=C(C(=C1)O)C(=O)C3C(=O)C4[C@@H](C5C3(C2=O)C6[C@H](C5C47C(=C(C8=C(C7=O)C=C(C=C8O)OC)O)C6=O)O)O
	InChI	InChI=1S/C30H22O12/c1-41-7-3-9-13(11(31)5-7)21(33)17-25(37)20-23(35)15-16-24(36)19(29(15,17)27(9)39)26(38)18-22(34)14-10(28(40)30(16,18)20)4-8(42-2)6-12(14)32/h3-6,15-17,19-20,23-24,31-32,34-36H,1-2H3/t15?,16?,17?,19?,20?,23-,24+,29?,30?/m1/s1
	InChIKey	SQMILYRPJCVQSQ-YKQFLFOBSA-N
	Synonyms	Cytoskyrin B
	CAS	NA
	PubChem CID	156580604
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Anthracenes Subclass: Anthraquinones Direct Parent: Hydroxyanthraquinones	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:	574.5	ALogp:	0.3
HBD:	5	HBA:	12
Rotatable Bonds:	2	Lipinski's rule of five:	Rejected
Polar Surface Area:	205.0	Aromatic Rings:	8
Heavy Atoms:	42	QED Weighted:	0.319

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-6.109	MDCK Permeability:	0.00001200
Pgp-inhibitor:	0.011	Pgp-substrate:	0.971
Human Intestinal Absorption (HIA):	0.325	20% Bioavailability (F20%):	0.006
30% Bioavailability (F30%):	0.006

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.004	Plasma Protein Binding (PPB):	85.29%
Volume Distribution (VD):	1.64	Fu:	5.46%

ADMET: Metabolism

CYP1A2-inhibitor:	0.019	CYP1A2-substrate:	0.905
CYP2C19-inhibitor:	0.018	CYP2C19-substrate:	0.079
CYP2C9-inhibitor:	0.022	CYP2C9-substrate:	0.389
CYP2D6-inhibitor:	0.039	CYP2D6-substrate:	0.204
CYP3A4-inhibitor:	0.513	CYP3A4-substrate:	0.1

ADMET: Excretion

Clearance (CL):

6.813

Half-life (T1/2):

0.002

ADMET: Toxicity

hERG Blockers:	0.067	Human Hepatotoxicity (H-HT):	0.217
Drug-inuced Liver Injury (DILI):	0.911	AMES Toxicity:	0.045
Rat Oral Acute Toxicity:	0.997	Maximum Recommended Daily Dose:	0.895
Skin Sensitization:	0.126	Carcinogencity:	0.007
Eye Corrosion:	0.003	Eye Irritation:	0.01
Respiratory Toxicity:	0.851

*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
ENC004265		0.767			D0H1AR		0.277
ENC002486		0.597			D0J2NK		0.274
ENC003207		0.457			D07JHH		0.266
ENC005428		0.416			D0S0LZ		0.261
ENC005427		0.384			D0AZ8C		0.254
ENC005223		0.376			D0I9HF		0.254
ENC006102		0.355			D0FX2Q		0.254
ENC005424		0.353			D07VLY		0.243
ENC000947		0.353			D0C9XJ		0.243
ENC000911		0.353			D0Z2LG		0.240

*Note: the compound similarity was calculated by RDKIT.