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	Saturnispol A
	Molecular Formula	C28H34O10
	IUPAC Name*	(4S,4aR,5aS,9aR,9bR)-2,9-bis[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-4,4a,8-trihydroxy-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione
	SMILES	CC1=C(C(=C(/C=C/C=C/CO)O)[C@@H]2[C@@]3(C(=O)C(=C(/C=C/C=C/CO)O)C[C@]([C@@]3(O[C@@]2(C1=O)C)O)(C)O)C)O
	InChI	InChI=1S/C28H34O10/c1-16-21(33)20(19(32)12-8-6-10-14-30)22-26(3)24(35)17(18(31)11-7-5-9-13-29)15-25(2,36)28(26,37)38-27(22,4)23(16)34/h5-12,22,29-33,36-37H,13-15H2,1-4H3/b9-5+,10-6+,11-7+,12-8+,18-17?,20-19?/t22-,25+,26-,27+,28+/m1/s1
	InChIKey	IPWFJFQVSWIPLL-KNNDUHNWSA-N
	Synonyms	Saturnispol A
	CAS	NA
	PubChem CID	139590666
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Fatty Acyls Subclass: Fatty alcohols Direct Parent: Fatty alcohols	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:	530.6	ALogp:	0.6
HBD:	7	HBA:	10
Rotatable Bonds:	6	Lipinski's rule of five:	Rejected
Polar Surface Area:	185.0	Aromatic Rings:	3
Heavy Atoms:	38	QED Weighted:	0.153

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.448	MDCK Permeability:	0.00001720
Pgp-inhibitor:	0.095	Pgp-substrate:	0.97
Human Intestinal Absorption (HIA):	0.06	20% Bioavailability (F20%):	0.001
30% Bioavailability (F30%):	0.016

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.955	Plasma Protein Binding (PPB):	61.83%
Volume Distribution (VD):	0.583	Fu:	29.10%

ADMET: Metabolism

CYP1A2-inhibitor:	0.001	CYP1A2-substrate:	0.897
CYP2C19-inhibitor:	0.014	CYP2C19-substrate:	0.203
CYP2C9-inhibitor:	0.012	CYP2C9-substrate:	0.017
CYP2D6-inhibitor:	0	CYP2D6-substrate:	0.035
CYP3A4-inhibitor:	0.074	CYP3A4-substrate:	0.732

ADMET: Excretion

Clearance (CL):

2.483

Half-life (T1/2):

0.19

ADMET: Toxicity

hERG Blockers:	0.003	Human Hepatotoxicity (H-HT):	0.056
Drug-inuced Liver Injury (DILI):	0.218	AMES Toxicity:	0.75
Rat Oral Acute Toxicity:	0.058	Maximum Recommended Daily Dose:	0.884
Skin Sensitization:	0.937	Carcinogencity:	0.558
Eye Corrosion:	0.028	Eye Irritation:	0.054
Respiratory Toxicity:	0.98

*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
ENC003887		0.877			D0FG6M		0.208
ENC003500		0.531			D02GAC		0.199
ENC002144		0.523			D0S7WX		0.197
ENC005987		0.492			D04VEJ		0.187
ENC004472		0.438			D08NQZ		0.186
ENC003709		0.434			D0G3PI		0.185
ENC003250		0.380			D02DGU		0.185
ENC003762		0.368			D00DKK		0.185
ENC003579		0.352			D0J2NK		0.184
ENC003128		0.342			D0R6RC		0.184

*Note: the compound similarity was calculated by RDKIT.