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 F
	Molecular Formula	C32H45NO7
	IUPAC Name*	(1S,2R,5S,7S,8R,9R,11S,12S,15S)-19-[(2R)-2,3-dihydroxy-3-methylbutyl]-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18,20,22-tetraene-8,12-diol
	SMILES	C[C@]12CC[C@H]3[C@@]4([C@@]1(CC[C@@H]5[C@@]2(C6=C(C5)C7=C(C=CC=C7N6)C[C@H](C(C)(C)O)O)C)O)[C@H](O4)[C@@H]([C@H](O3)C(C)(C)O)O
	InChI	InChI=1S/C32H45NO7/c1-27(2,36)20(34)14-16-8-7-9-19-22(16)18-15-17-10-13-31(38)29(5,30(17,6)24(18)33-19)12-11-21-32(31)26(40-32)23(35)25(39-21)28(3,4)37/h7-9,17,20-21,23,25-26,33-38H,10-15H2,1-6H3/t17-,20+,21-,23+,25-,26+,29+,30+,31-,32-/m0/s1
	InChIKey	LYESATKXHSZHJC-DGWXCJBRSA-N
	Synonyms	Drechmerin F
	CAS	NA
	PubChem CID	139590918
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Naphthopyrans Subclass: No Rank at Level Subclass Direct Parent: Naphthopyrans	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:	555.7	ALogp:	2.6
HBD:	6	HBA:	7
Rotatable Bonds:	4	Lipinski's rule of five:	Rejected
Polar Surface Area:	139.0	Aromatic Rings:	7
Heavy Atoms:	40	QED Weighted:	0.318

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.651	MDCK Permeability:	0.00000525
Pgp-inhibitor:	0.57	Pgp-substrate:	0.995
Human Intestinal Absorption (HIA):	0.247	20% Bioavailability (F20%):	0.125
30% Bioavailability (F30%):	0.106

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.447	Plasma Protein Binding (PPB):	68.55%
Volume Distribution (VD):	0.714	Fu:	16.36%

ADMET: Metabolism

CYP1A2-inhibitor:	0.03	CYP1A2-substrate:	0.804
CYP2C19-inhibitor:	0.018	CYP2C19-substrate:	0.555
CYP2C9-inhibitor:	0.045	CYP2C9-substrate:	0.082
CYP2D6-inhibitor:	0.012	CYP2D6-substrate:	0.193
CYP3A4-inhibitor:	0.219	CYP3A4-substrate:	0.369

ADMET: Excretion

Clearance (CL):

5.635

Half-life (T1/2):

0.275

ADMET: Toxicity

hERG Blockers:	0.515	Human Hepatotoxicity (H-HT):	0.709
Drug-inuced Liver Injury (DILI):	0.041	AMES Toxicity:	0.054
Rat Oral Acute Toxicity:	0.986	Maximum Recommended Daily Dose:	0.969
Skin Sensitization:	0.368	Carcinogencity:	0.932
Eye Corrosion:	0.003	Eye Irritation:	0.011
Respiratory Toxicity:	0.989

*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
ENC001966		0.703			D0H2JP		0.253
ENC003930		0.560			D06AWE		0.253
ENC003931		0.560			D02IQY		0.239
ENC003834		0.485			D06YFA		0.226
ENC002013		0.479			D02ZGI		0.224
ENC003787		0.473			D05SHK		0.216
ENC005557		0.469			D0W2EK		0.216
ENC003329		0.427			D01KQA		0.212
ENC000836		0.424			D02JNM		0.209
ENC004710		0.414			D0O5WP		0.204

*Note: the compound similarity was calculated by RDKIT.