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	Tadeonal
	Molecular Formula	C15H22O2
	IUPAC Name*	(1R,4aS,8aS)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
	SMILES	C[C@]12CCCC([C@@H]1CC=C([C@@H]2C=O)C=O)(C)C
	InChI	InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,9-10,12-13H,4,6-8H2,1-3H3/t12-,13-,15+/m0/s1
	InChIKey	AZJUJOFIHHNCSV-KCQAQPDRSA-N
	Synonyms	6754-20-7; Tadeonal; Poligodial; Drim-7-ene-11,12-dial; (-)-Tadeonal; Tadeodal; (1R,4aS,8aS)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde; (1r,4as,8as)-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalene-1,2-dicarbaldehyde; 5FAF7T66M7; A00RAV0W57; CHEBI:8305; CHEMBL254550; 33118-34-2; NSC372407; (1R,4aS,8aS)-1,4,4a,5,6,7,8,8a-Octahydro-5,5,8a-trimethyl-1,2-naphthalenedicarboxaldehyde; 1,2-Naphthalenedicarboxaldehyde, 1,4,4a,5,6,7,8,8a-octahydro-5,5,8a-trimethyl-, (1R,4aS,8aS)-; 1,2-Naphthalenedicarboxaldehyde,1,4,4a,5,6,7,8,8a-octahydro-5,5,8a-trimethyl-, (1R,4aS,8aS)-; UNII-5FAF7T66M7; UNII-A00RAV0W57; CCRIS 1712; 1,4,4a,5,6,7,8,8a-Octahydro-5,5,8a-trimethyl-1,2-naphthalenedicarboxaldehyde; QUIRAL TADEODAL; SCHEMBL258239; GTPL10293; DTXSID901027214; ZINC4098293; BDBM50318479; AKOS024457471; NSC-372407; 1,2-Naphthalenedicarboxaldehyde, 1,4,4a,5,6,7,8,8a-octahydro-5,5,8a-trimethyl-, (1R-(1alpha,4abeta,8aalpha))-; 1,2-Naphthalenedicarboxaldehyde, 1,4,4a,5,6,7,8,8a-octahydro-5,5,8a-trimethyl-, (2R,4aS,8aS)-; 1,2-Naphthalenedicarboxaldehyde, 1alpha,4,4aalpha,5,6,7,8,8a-octahydro-5,5,8abata-trimethyl-; NCI60_003460; HY-108450; CS-0028712; C09712; Q3395581; (1R,8aS)-5,5,8a-Trimethyl-1,4,4a,5,6,7,8,8a-octahydro-naphthalene-1,2-dicarbaldehyde; 1,2-NAPHTHALENEDICARBOXALDEHYDE, 1,4,4A,5,6,7,8,8A-OCTAHYDRO-5,5,8A-TRIMETHYL-, (1R,4AS,8AS)-REL-
	CAS	6754-20-7
	PubChem CID	72503
	ChEMBL ID	CHEMBL254550

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic oxygen compounds Class: Organic oxides Subclass: No Rank at Level Subclass Direct Parent: Organic oxides	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:	234.33	ALogp:	3.2
HBD:	0	HBA:	2
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	34.1	Aromatic Rings:	2
Heavy Atoms:	17	QED Weighted:	0.678

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.562	MDCK Permeability:	0.00002620
Pgp-inhibitor:	0.053	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.025	20% Bioavailability (F20%):	0.71
30% Bioavailability (F30%):	0.034

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.897	Plasma Protein Binding (PPB):	59.24%
Volume Distribution (VD):	2.389	Fu:	49.66%

ADMET: Metabolism

CYP1A2-inhibitor:	0.032	CYP1A2-substrate:	0.281
CYP2C19-inhibitor:	0.084	CYP2C19-substrate:	0.742
CYP2C9-inhibitor:	0.048	CYP2C9-substrate:	0.154
CYP2D6-inhibitor:	0.012	CYP2D6-substrate:	0.38
CYP3A4-inhibitor:	0.237	CYP3A4-substrate:	0.286

ADMET: Excretion

Clearance (CL):

5.569

Half-life (T1/2):

0.542

ADMET: Toxicity

hERG Blockers:	0.019	Human Hepatotoxicity (H-HT):	0.539
Drug-inuced Liver Injury (DILI):	0.04	AMES Toxicity:	0.113
Rat Oral Acute Toxicity:	0.041	Maximum Recommended Daily Dose:	0.921
Skin Sensitization:	0.969	Carcinogencity:	0.734
Eye Corrosion:	0.988	Eye Irritation:	0.961
Respiratory Toxicity:	0.985

*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
ENC001075		0.500			D0H1QY		0.250
ENC003350		0.455			D0B4RU		0.236
ENC001299		0.406			D01CKY		0.223
ENC000956		0.391			D07BSQ		0.222
ENC005922		0.382			D0G8BV		0.222
ENC001452		0.377			D0F1UL		0.222
ENC002923		0.368			D0K0EK		0.221
ENC001193		0.365			D0Q6NZ		0.217
ENC001070		0.365			D0Z1XD		0.216
ENC005585		0.360			D0U3GL		0.216

*Note: the compound similarity was calculated by RDKIT.