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 B
	Molecular Formula	C28H37NO5
	IUPAC Name*	(1S,2S,5S,7S,9R,10S,11R,14S)-9-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-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	C[C@]12CC[C@H]3[C@]([C@@H]1CC[C@@H]4[C@@]2(C5=C(C4)C6=CC=CC=C6N5)C)([C@@H](C[C@H](O3)C(C)(C)O)O)C(=O)O
	InChI	InChI=1S/C28H37NO5/c1-25(2,33)22-14-20(30)28(24(31)32)19-10-9-15-13-17-16-7-5-6-8-18(16)29-23(17)27(15,4)26(19,3)12-11-21(28)34-22/h5-8,15,19-22,29-30,33H,9-14H2,1-4H3,(H,31,32)/t15-,19+,20+,21-,22-,26-,27+,28-/m0/s1
	InChIKey	BXGYSFFJFNFYKT-PEORYIHDSA-N
	Synonyms	Drechmerin B
	CAS	NA
	PubChem CID	139590922
	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:	467.6	ALogp:	4.6
HBD:	4	HBA:	5
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	103.0	Aromatic Rings:	6
Heavy Atoms:	34	QED Weighted:	0.51

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.395	MDCK Permeability:	0.00001550
Pgp-inhibitor:	0.093	Pgp-substrate:	0.975
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.009

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.834	Plasma Protein Binding (PPB):	80.57%
Volume Distribution (VD):	0.462	Fu:	13.43%

ADMET: Metabolism

CYP1A2-inhibitor:	0.033	CYP1A2-substrate:	0.734
CYP2C19-inhibitor:	0.018	CYP2C19-substrate:	0.793
CYP2C9-inhibitor:	0.177	CYP2C9-substrate:	0.413
CYP2D6-inhibitor:	0.013	CYP2D6-substrate:	0.237
CYP3A4-inhibitor:	0.306	CYP3A4-substrate:	0.496

ADMET: Excretion

Clearance (CL):

4.627

Half-life (T1/2):

0.268

ADMET: Toxicity

hERG Blockers:	0.318	Human Hepatotoxicity (H-HT):	0.443
Drug-inuced Liver Injury (DILI):	0.039	AMES Toxicity:	0.032
Rat Oral Acute Toxicity:	0.927	Maximum Recommended Daily Dose:	0.919
Skin Sensitization:	0.219	Carcinogencity:	0.623
Eye Corrosion:	0.011	Eye Irritation:	0.018
Respiratory Toxicity:	0.985

*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
ENC004710		0.812			D0H4JM		0.341
ENC003932		0.788			D01JGV		0.290
ENC000857		0.708			D0U7GP		0.290
ENC002951		0.613			D0K0KH		0.260
ENC002707		0.607			D06CWH		0.253
ENC003172		0.602			D04RLY		0.253
ENC005406		0.602			D0T7ZQ		0.252
ENC005989		0.602			D06AEO		0.250
ENC005883		0.598			D0U3GL		0.250
ENC002279		0.574			D0Q6NZ		0.250

*Note: the compound similarity was calculated by RDKIT.