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	Citreohybridonol
	Molecular Formula	C28H36O8
	IUPAC Name*	methyl (1R,2S,5R,9R,10S,12S,15S)-15-acetyloxy-6-hydroxy-4,5,7,10,14,14-hexamethyl-8,18-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-3,6-diene-9-carboxylate
	SMILES	CC1=C[C@H]2[C@](C[C@H]3C4[C@]2(CC[C@@H](C4(C)C)OC(=O)C)C(=O)O3)([C@]5([C@@]1(C(=C(C5=O)C)O)C)C(=O)OC)C
	InChI	InChI=1S/C28H36O8/c1-13-11-17-25(6,28(23(33)34-8)21(31)14(2)20(30)26(13,28)7)12-16-19-24(4,5)18(35-15(3)29)9-10-27(17,19)22(32)36-16/h11,16-19,30H,9-10,12H2,1-8H3/t16-,17-,18-,19?,25-,26-,27+,28+/m0/s1
	InChIKey	MYLOBISKHDRNEW-USNZOBNTSA-N
	Synonyms	Citreohybridonol
	CAS	NA
	PubChem CID	101252260
	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: Steroid esters Direct Parent: Steroid esters	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:	500.6	ALogp:	3.3
HBD:	1	HBA:	8
Rotatable Bonds:	4	Lipinski's rule of five:	Rejected
Polar Surface Area:	116.0	Aromatic Rings:	5
Heavy Atoms:	36	QED Weighted:	0.255

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.223	MDCK Permeability:	0.00003950
Pgp-inhibitor:	0.998	Pgp-substrate:	0.024
Human Intestinal Absorption (HIA):	0.017	20% Bioavailability (F20%):	0.228
30% Bioavailability (F30%):	0.838

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.558	Plasma Protein Binding (PPB):	68.08%
Volume Distribution (VD):	0.55	Fu:	30.31%

ADMET: Metabolism

CYP1A2-inhibitor:	0.003	CYP1A2-substrate:	0.428
CYP2C19-inhibitor:	0.036	CYP2C19-substrate:	0.88
CYP2C9-inhibitor:	0.042	CYP2C9-substrate:	0.055
CYP2D6-inhibitor:	0.001	CYP2D6-substrate:	0.097
CYP3A4-inhibitor:	0.596	CYP3A4-substrate:	0.899

ADMET: Excretion

Clearance (CL):

5.221

Half-life (T1/2):

0.141

ADMET: Toxicity

hERG Blockers:	0.002	Human Hepatotoxicity (H-HT):	0.2
Drug-inuced Liver Injury (DILI):	0.767	AMES Toxicity:	0.033
Rat Oral Acute Toxicity:	0.807	Maximum Recommended Daily Dose:	0.084
Skin Sensitization:	0.032	Carcinogencity:	0.623
Eye Corrosion:	0.992	Eye Irritation:	0.227
Respiratory Toxicity:	0.957

*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
ENC001949		0.673			D0H2MO		0.301
ENC004115		0.658			D09WYX		0.262
ENC002012		0.655			D08BDT		0.262
ENC002033		0.558			D03ZZK		0.260
ENC003457		0.533			D0V2JK		0.252
ENC005963		0.524			D0X4RS		0.252
ENC005965		0.524			D01ZOG		0.247
ENC005964		0.521			D0G7KJ		0.245
ENC005629		0.333			D0X7XG		0.244
ENC003776		0.331			D0Q4SD		0.243

*Note: the compound similarity was calculated by RDKIT.