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	Decaturin F
	Molecular Formula	C29H35NO5
	IUPAC Name*	(2S,4aR,4bS,8S,8aR,10aS)-2,4a-dihydroxy-1,1,7,8a-tetramethyl-6'-pyridin-3-ylspiro[2,3,4,4b,5,9,10,10a-octahydrophenanthrene-8,2'-3H-furo[3,2-c]pyran]-4'-one
	SMILES	CC1=CC[C@H]2[C@]([C@]13CC4=C(O3)C=C(OC4=O)C5=CN=CC=C5)(CC[C@@H]6[C@@]2(CC[C@@H](C6(C)C)O)O)C
	InChI	InChI=1S/C29H35NO5/c1-17-7-8-23-27(4,11-9-22-26(2,3)24(31)10-12-28(22,23)33)29(17)15-19-21(35-29)14-20(34-25(19)32)18-6-5-13-30-16-18/h5-7,13-14,16,22-24,31,33H,8-12,15H2,1-4H3/t22-,23-,24-,27+,28+,29-/m0/s1
	InChIKey	CHRFMXAKYLZBKQ-LNCRQVRISA-N
	Synonyms	Decaturin F; J3.516.335B
	CAS	NA
	PubChem CID	132562213
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Phenanthrenes and derivat Subclass: No Rank at Level Subclass Direct Parent: Phenanthrenes and derivat	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:	477.6	ALogp:	3.5
HBD:	2	HBA:	6
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	88.9	Aromatic Rings:	6
Heavy Atoms:	35	QED Weighted:	0.554

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.74	MDCK Permeability:	0.00002920
Pgp-inhibitor:	0.976	Pgp-substrate:	0.509
Human Intestinal Absorption (HIA):	0.011	20% Bioavailability (F20%):	0.954
30% Bioavailability (F30%):	0.941

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.866	Plasma Protein Binding (PPB):	85.81%
Volume Distribution (VD):	1.657	Fu:	12.70%

ADMET: Metabolism

CYP1A2-inhibitor:	0.179	CYP1A2-substrate:	0.296
CYP2C19-inhibitor:	0.308	CYP2C19-substrate:	0.41
CYP2C9-inhibitor:	0.839	CYP2C9-substrate:	0.202
CYP2D6-inhibitor:	0.026	CYP2D6-substrate:	0.465
CYP3A4-inhibitor:	0.886	CYP3A4-substrate:	0.241

ADMET: Excretion

Clearance (CL):

9.397

Half-life (T1/2):

0.184

ADMET: Toxicity

hERG Blockers:	0.356	Human Hepatotoxicity (H-HT):	0.526
Drug-inuced Liver Injury (DILI):	0.205	AMES Toxicity:	0.007
Rat Oral Acute Toxicity:	0.843	Maximum Recommended Daily Dose:	0.982
Skin Sensitization:	0.547	Carcinogencity:	0.32
Eye Corrosion:	0.003	Eye Irritation:	0.01
Respiratory Toxicity:	0.956

*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
ENC003422		0.867			D02STN		0.341
ENC002412		0.724			D06CNP		0.321
ENC002118		0.719			D0L2LS		0.264
ENC002102		0.656			D04GJN		0.258
ENC002080		0.603			D09IPV		0.243
ENC003611		0.534			D0Q6NZ		0.242
ENC005020		0.520			D0Z1XD		0.242
ENC002192		0.508			D08QKJ		0.239
ENC002410		0.507			D0V4WD		0.238
ENC002411		0.500			D0U3GL		0.233

*Note: the compound similarity was calculated by RDKIT.