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	Drechmerin C
	Molecular Formula	C33H45NO5
	IUPAC Name*	(1S,2S,5S,7S,9R,10S,11R,14S)-9-hydroxy-1,2-dimethyl-7-[2-(3-methylbut-2-enoxy)propan-2-yl]-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraene-10-carboxylic acid
	SMILES	CC(=CCOC(C)(C)[C@@H]1C[C@H]([C@]2([C@@H]3CC[C@H]4CC5=C([C@@]4([C@]3(CC[C@@H]2O1)C)C)NC6=CC=CC=C56)C(=O)O)O)C
	InChI	InChI=1S/C33H45NO5/c1-19(2)14-16-38-30(3,4)27-18-25(35)33(29(36)37)24-12-11-20-17-22-21-9-7-8-10-23(21)34-28(22)32(20,6)31(24,5)15-13-26(33)39-27/h7-10,14,20,24-27,34-35H,11-13,15-18H2,1-6H3,(H,36,37)/t20-,24+,25+,26-,27-,31-,32+,33-/m0/s1
	InChIKey	WROMAJJMNFVDNS-KFTNNUSKSA-N
	Synonyms	Drechmerin C
	CAS	NA
	PubChem CID	139590921
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Steroids and steroid deri Subclass: Oxosteroids Direct Parent: 19-oxosteroids	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:	535.7	ALogp:	6.6
HBD:	3	HBA:	5
Rotatable Bonds:	5	Lipinski's rule of five:	Rejected
Polar Surface Area:	91.8	Aromatic Rings:	6
Heavy Atoms:	39	QED Weighted:	0.398

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.186	MDCK Permeability:	0.00001620
Pgp-inhibitor:	0.899	Pgp-substrate:	0.956
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.017
30% Bioavailability (F30%):	0.068

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.693	Plasma Protein Binding (PPB):	94.38%
Volume Distribution (VD):	1.271	Fu:	4.12%

ADMET: Metabolism

CYP1A2-inhibitor:	0.041	CYP1A2-substrate:	0.369
CYP2C19-inhibitor:	0.047	CYP2C19-substrate:	0.779
CYP2C9-inhibitor:	0.455	CYP2C9-substrate:	0.319
CYP2D6-inhibitor:	0.035	CYP2D6-substrate:	0.294
CYP3A4-inhibitor:	0.564	CYP3A4-substrate:	0.677

ADMET: Excretion

Clearance (CL):

5.213

Half-life (T1/2):

0.061

ADMET: Toxicity

hERG Blockers:	0.831	Human Hepatotoxicity (H-HT):	0.806
Drug-inuced Liver Injury (DILI):	0.046	AMES Toxicity:	0.018
Rat Oral Acute Toxicity:	0.942	Maximum Recommended Daily Dose:	0.906
Skin Sensitization:	0.272	Carcinogencity:	0.581
Eye Corrosion:	0.004	Eye Irritation:	0.012
Respiratory Toxicity:	0.984

*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
ENC003933		0.788			D0H4JM		0.317
ENC004710		0.669			D0X7XG		0.278
ENC001931		0.600			D0U7GP		0.271
ENC000857		0.598			D01JGV		0.271
ENC005883		0.595			D0OT9S		0.265
ENC003874		0.587			D06CWH		0.255
ENC002707		0.565			D04RLY		0.254
ENC005405		0.515			D09QVV		0.249
ENC005989		0.512			D02IQY		0.247
ENC003172		0.512			D0W2EK		0.247

*Note: the compound similarity was calculated by RDKIT.