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	Thailandolide B
	Molecular Formula	C27H34O8
	IUPAC Name*	[(1R,5R,6R,14R,15S,17R,22S)-10,15-dihydroxy-6,14,18,18,22-pentamethyl-8,19-dioxo-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-trien-5-yl] acetate
	SMILES	C[C@@H]1[C@@H](C2=C(C(=CC3=C2C[C@@H]4[C@]5(CCC(=O)C([C@@H]5C[C@@H]([C@@]4(O3)C)O)(C)C)C)O)C(=O)O1)OC(=O)C
	InChI	InChI=1S/C27H34O8/c1-12-23(34-13(2)28)21-14-9-18-26(5)8-7-19(30)25(3,4)17(26)11-20(31)27(18,6)35-16(14)10-15(29)22(21)24(32)33-12/h10,12,17-18,20,23,29,31H,7-9,11H2,1-6H3/t12-,17+,18-,20+,23+,26+,27-/m1/s1
	InChIKey	WBVYOHUPTWNRJD-ZLQXHUGPSA-N
	Synonyms	Thailandolide B; 944726-62-9; [(1R,5R,6R,14R,15S,17R,22S)-10,15-dihydroxy-6,14,18,18,22-pentamethyl-8,19-dioxo-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-trien-5-yl] acetate
	CAS	NA
	PubChem CID	16757191
	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: Terpene lactones Direct Parent: Diterpene lactones	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:	486.6	ALogp:	3.6
HBD:	2	HBA:	8
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	119.0	Aromatic Rings:	5
Heavy Atoms:	35	QED Weighted:	0.563

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.271	MDCK Permeability:	0.00001740
Pgp-inhibitor:	0.851	Pgp-substrate:	0.937
Human Intestinal Absorption (HIA):	0.032	20% Bioavailability (F20%):	0.013
30% Bioavailability (F30%):	0.913

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.612	Plasma Protein Binding (PPB):	85.00%
Volume Distribution (VD):	1.015	Fu:	14.95%

ADMET: Metabolism

CYP1A2-inhibitor:	0.052	CYP1A2-substrate:	0.549
CYP2C19-inhibitor:	0.054	CYP2C19-substrate:	0.629
CYP2C9-inhibitor:	0.433	CYP2C9-substrate:	0.84
CYP2D6-inhibitor:	0.118	CYP2D6-substrate:	0.185
CYP3A4-inhibitor:	0.485	CYP3A4-substrate:	0.358

ADMET: Excretion

Clearance (CL):

5.604

Half-life (T1/2):

0.66

ADMET: Toxicity

hERG Blockers:	0.442	Human Hepatotoxicity (H-HT):	0.93
Drug-inuced Liver Injury (DILI):	0.364	AMES Toxicity:	0.033
Rat Oral Acute Toxicity:	0.664	Maximum Recommended Daily Dose:	0.958
Skin Sensitization:	0.115	Carcinogencity:	0.054
Eye Corrosion:	0.003	Eye Irritation:	0.019
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
ENC003163		0.757			D0W2EK		0.279
ENC003164		0.593			D0H2MO		0.260
ENC002749		0.437			D04SFH		0.256
ENC002750		0.415			D09WYX		0.255
ENC001980		0.409			D01XDL		0.255
ENC003130		0.397			D01XWG		0.255
ENC002748		0.368			D0Y2YP		0.254
ENC005020		0.358			D03ZZK		0.253
ENC003259		0.351			D02JNM		0.248
ENC002994		0.346			D0P0HT		0.248

*Note: the compound similarity was calculated by RDKIT.