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	Chermesin C
	Molecular Formula	C26H40O6
	IUPAC Name*	methyl (3S,3'aR,4'S,4aS,5'S,6S,7S,8S,8aS)-3,6-dihydroxy-3'a,4,4,4',7,7',8a-heptamethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-4,5-dihydro-3H-1-benzofuran]-5'-carboxylate
	SMILES	C[C@H]1[C@H](C[C@@H]2[C@@]([C@]13C[C@@]4([C@H]([C@@H](C(=O)C(=C4O3)C)C(=O)OC)C)C)(CC[C@@H](C2(C)C)O)C)O
	InChI	InChI=1S/C26H40O6/c1-13-20(29)19(22(30)31-8)15(3)24(6)12-26(32-21(13)24)14(2)16(27)11-17-23(4,5)18(28)9-10-25(17,26)7/h14-19,27-28H,9-12H2,1-8H3/t14-,15-,16-,17-,18-,19-,24+,25-,26-/m0/s1
	InChIKey	HXWMOJBBTWPRRO-OQGCYAQCSA-N
	Synonyms	Chermesin C; CHEMBL4452130
	CAS	NA
	PubChem CID	139048356
	ChEMBL ID	CHEMBL4452130

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Benzofurans Subclass: No Rank at Level Subclass Direct Parent: Benzofurans	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:	448.6	ALogp:	4.1
HBD:	2	HBA:	6
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	93.1	Aromatic Rings:	4
Heavy Atoms:	32	QED Weighted:	0.458

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.866	MDCK Permeability:	0.00002430
Pgp-inhibitor:	1	Pgp-substrate:	0.821
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.855
30% Bioavailability (F30%):	0.968

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.632	Plasma Protein Binding (PPB):	42.95%
Volume Distribution (VD):	0.813	Fu:	42.01%

ADMET: Metabolism

CYP1A2-inhibitor:	0.015	CYP1A2-substrate:	0.812
CYP2C19-inhibitor:	0.048	CYP2C19-substrate:	0.874
CYP2C9-inhibitor:	0.033	CYP2C9-substrate:	0.025
CYP2D6-inhibitor:	0.005	CYP2D6-substrate:	0.064
CYP3A4-inhibitor:	0.914	CYP3A4-substrate:	0.507

ADMET: Excretion

Clearance (CL):

12.741

Half-life (T1/2):

0.102

ADMET: Toxicity

hERG Blockers:	0.078	Human Hepatotoxicity (H-HT):	0.334
Drug-inuced Liver Injury (DILI):	0.1	AMES Toxicity:	0.004
Rat Oral Acute Toxicity:	0.935	Maximum Recommended Daily Dose:	0.931
Skin Sensitization:	0.375	Carcinogencity:	0.725
Eye Corrosion:	0.013	Eye Irritation:	0.019
Respiratory Toxicity:	0.974

*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
ENC003566		0.458			D0W2EK		0.299
ENC006004		0.376			D0Y2YP		0.292
ENC005403		0.370			D0X7XG		0.280
ENC003849		0.364			D0P0HT		0.279
ENC003565		0.357			D04SFH		0.277
ENC003407		0.351			D02JNM		0.277
ENC002099		0.349			D0D2TN		0.276
ENC005965		0.338			D0H2MO		0.270
ENC002941		0.337			D0I2SD		0.267
ENC003552		0.336			D08PIQ		0.266

*Note: the compound similarity was calculated by RDKIT.