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	Terpestacin
	Molecular Formula	C25H38O4
	IUPAC Name*	(1R,3E,5S,8E,12E,15S)-5,17-dihydroxy-18-[(2S)-1-hydroxypropan-2-yl]-4,8,12,15-tetramethylbicyclo[13.3.0]octadeca-3,8,12,17-tetraen-16-one
	SMILES	C/C/1=C\CC/C(=C/C[C@]2([C@H](C/C=C(/[C@H](CC1)O)\C)C(=C(C2=O)O)[C@H](C)CO)C)/C
	InChI	InChI=1S/C25H38O4/c1-16-7-6-8-17(2)13-14-25(5)20(11-10-18(3)21(27)12-9-16)22(19(4)15-26)23(28)24(25)29/h7,10,13,19-21,26-28H,6,8-9,11-12,14-15H2,1-5H3/b16-7+,17-13+,18-10+/t19-,20-,21+,25+/m1/s1
	InChIKey	UTGBBPSEQPITLF-IXRUDUFRSA-N
	Synonyms	Terpestacin; (-)-terpestacin; GF9UM66CY6; SICCANOL; DEACETYLFUSAPROLIFERIN; CHEMBL1669042; ACon1_002207; 1(3aH)-Cyclopentacyclopentadecenone, 4,7,8,9,12,13,16,16a-octahydro-2,7-dihydroxy-3-(2-hydroxy-1-methylethyl)-6,10,14,16a-tetramethyl-, (3aR-(3(S),3aR,5E,7S,10E,14E,16aS))-; 146436-22-8; BU-4641V; ZINC31159538; NCGC00381199-01; (1R,3E,5S,8E,12E,15S)-5,17-dihydroxy-18-[(2S)-1-hydroxypropan-2-yl]-4,8,12,15-tetramethylbicyclo[13.3.0]octadeca-3,8,12,17-tetraen-16-one; (1S,11S,15R,23S)-TERPESTACIN; Q15427890; (1R,3E,5S,8E,12E,15S)-5,17-dihydroxy-18-[(1S)-2-hydroxy-1-methyl-ethyl]-4,8,12,15-tetramethyl-bicyclo[13.3.0]octadeca-3,8,12,17-tetraen-16-one; (3AR,5E,7S,10E,14E,16AS)-4,7,8,9,12,13,16,16A-OCTAHYDRO-2,7-DIHYDROXY-3-((1S)-2-HYDROXY-1-METHYLETHYL)-6,10,14,16A-TETRAMETHYL-1(3AH)-CYCLOPENTACYCLOPENTADECENONE; 1(3AH)-CYCLOPENTACYCLOPENTADECENONE, 4,7,8,9,12,13,16,16A-OCTAHYDRO-2,7-DIHYDROXY-3-((1S)-2-HYDROXY-1-METHYLETHYL)-6,10,14,16A-TETRAMETHYL-, (3AR,5E,7S,10E,14E,16AS)-
	CAS	146436-22-8
	PubChem CID	6475118
	ChEMBL ID	CHEMBL1669042

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic oxygen compounds Class: Organooxygen compounds Subclass: Alcohols and polyols Direct Parent: Secondary 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:	402.6	ALogp:	2.9
HBD:	3	HBA:	4
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	77.8	Aromatic Rings:	2
Heavy Atoms:	29	QED Weighted:	0.535

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.68	MDCK Permeability:	0.00002440
Pgp-inhibitor:	0.993	Pgp-substrate:	0.016
Human Intestinal Absorption (HIA):	0.777	20% Bioavailability (F20%):	0.213
30% Bioavailability (F30%):	0.114

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.848	Plasma Protein Binding (PPB):	83.13%
Volume Distribution (VD):	0.609	Fu:	4.10%

ADMET: Metabolism

CYP1A2-inhibitor:	0.03	CYP1A2-substrate:	0.316
CYP2C19-inhibitor:	0.043	CYP2C19-substrate:	0.556
CYP2C9-inhibitor:	0.052	CYP2C9-substrate:	0.157
CYP2D6-inhibitor:	0.02	CYP2D6-substrate:	0.104
CYP3A4-inhibitor:	0.794	CYP3A4-substrate:	0.397

ADMET: Excretion

Clearance (CL):

7.037

Half-life (T1/2):

0.179

ADMET: Toxicity

hERG Blockers:	0.009	Human Hepatotoxicity (H-HT):	0.148
Drug-inuced Liver Injury (DILI):	0.072	AMES Toxicity:	0.01
Rat Oral Acute Toxicity:	0.015	Maximum Recommended Daily Dose:	0.849
Skin Sensitization:	0.966	Carcinogencity:	0.056
Eye Corrosion:	0.018	Eye Irritation:	0.047
Respiratory Toxicity:	0.759

*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
ENC003560		1.000			D00ZFP		0.239
ENC003210		0.802			D0P1FO		0.224
ENC005683		0.722			D0KR5B		0.221
ENC006130		0.676			D04GJN		0.217
ENC005684		0.663			D01CKY		0.215
ENC005685		0.656			D04ATM		0.215
ENC004109		0.656			D0K0EK		0.212
ENC004376		0.576			D02ZGI		0.212
ENC003502		0.408			D0T2PL		0.212
ENC003463		0.385			D08SVH		0.212

*Note: the compound similarity was calculated by RDKIT.