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	Lobophorin I
	Molecular Formula	C61H88N2O21
	IUPAC Name*	methyl N-[(2S,3S,4R,6R)-6-[[(3S,6R,13R,16R,17R,18R,20R,21S,22R)-4-formyl-23-hydroxy-17-[(2S,4R,5S,6S)-5-hydroxy-4-[(2R,4R,5R,6S)-4-hydroxy-5-[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,8,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy]-2,4-dimethyl-4-nitrooxan-3-yl]carbamate
	SMILES	C[C@@H]1C[C@H]([C@H]([C@H]2[C@H]1[C@@]3([C@H](C=C2)C(=CCC(C(=C[C@@H]4C=C([C@H](CC45C(=O)C(=C3O)C(=O)O5)C)C=O)C)O[C@H]6C[C@@]([C@@H]([C@@H](O6)C)NC(=O)OC)(C)[N+](=O)[O-])C)C)O[C@@H]7C[C@H]([C@H]([C@@H](O7)C)O)O[C@@H]8C[C@H]([C@H]([C@@H](O8)C)O[C@@H]9C[C@H]([C@H]([C@@H](O9)C)OC)O)O)C
	InChI	InChI=1S/C61H88N2O21/c1-27-14-17-42(80-47-25-59(10,63(72)73)54(35(9)79-47)62-58(71)75-13)28(2)19-37-20-36(26-64)31(5)24-61(37)56(69)48(57(70)84-61)55(68)60(11)39(27)16-15-38-49(60)29(3)18-30(4)51(38)82-46-23-43(50(67)32(6)76-46)81-44-22-41(66)53(34(8)78-44)83-45-21-40(65)52(74-12)33(7)77-45/h14-16,19-20,26,29-35,37-47,49-54,65-68H,17-18,21-25H2,1-13H3,(H,62,71)/t29-,30-,31+,32+,33+,34+,35+,37-,38-,39-,40-,41-,42?,43-,44-,45-,46-,47+,49+,50+,51-,52+,53+,54-,59-,60+,61?/m1/s1
	InChIKey	FKPHBCYNXIGWLW-OZRRPFOLSA-N
	Synonyms	Lobophorin I
	CAS	NA
	PubChem CID	139584450
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Sesterterpenoids Direct Parent: Sesterterpenoids	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:	1185.3	ALogp:	5.5
HBD:	5	HBA:	21
Rotatable Bonds:	12	Lipinski's rule of five:	Rejected
Polar Surface Area:	309.0	Aromatic Rings:	9
Heavy Atoms:	84	QED Weighted:	0.038

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.469	MDCK Permeability:	0.00049991
Pgp-inhibitor:	0.998	Pgp-substrate:	1
Human Intestinal Absorption (HIA):	0.13	20% Bioavailability (F20%):	0.008
30% Bioavailability (F30%):	0.192

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.001	Plasma Protein Binding (PPB):	77.90%
Volume Distribution (VD):	1.471	Fu:	10.90%

ADMET: Metabolism

CYP1A2-inhibitor:	0	CYP1A2-substrate:	0.649
CYP2C19-inhibitor:	0.02	CYP2C19-substrate:	0.508
CYP2C9-inhibitor:	0.021	CYP2C9-substrate:	0.001
CYP2D6-inhibitor:	0.001	CYP2D6-substrate:	0.033
CYP3A4-inhibitor:	0.864	CYP3A4-substrate:	0.933

ADMET: Excretion

Clearance (CL):

7.069

Half-life (T1/2):

0.111

ADMET: Toxicity

hERG Blockers:	0.261	Human Hepatotoxicity (H-HT):	0.991
Drug-inuced Liver Injury (DILI):	0.988	AMES Toxicity:	0.963
Rat Oral Acute Toxicity:	0.933	Maximum Recommended Daily Dose:	0.997
Skin Sensitization:	0.149	Carcinogencity:	0.016
Eye Corrosion:	0.003	Eye Irritation:	0.005
Respiratory Toxicity:	0.978

*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
ENC003730		0.936			D03KTD		0.401
ENC004223		0.857			D06EPF		0.364
ENC003727		0.857			D0P6IK		0.359
ENC003877		0.846			D0SL2V		0.355
ENC003236		0.837			D0L4SD		0.354
ENC004292		0.805			D09HTS		0.353
ENC003639		0.794			D0V3GA		0.352
ENC004293		0.783			D09YHJ		0.346
ENC004294		0.774			D0M9QK		0.336
ENC003260		0.524			D07TGN		0.333

*Note: the compound similarity was calculated by RDKIT.