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	Safranal
	Molecular Formula	C10H14O
	IUPAC Name*	2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde
	SMILES	CC1=C(C(CC=C1)(C)C)C=O
	InChI	InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5,7H,6H2,1-3H3
	InChIKey	SGAWOGXMMPSZPB-UHFFFAOYSA-N
	Synonyms	Safranal; 116-26-7; 2,3-Dihydro-2,2,6-trimethylbenzaldehyde; 1,3-CYCLOHEXADIENE-1-CARBOXALDEHYDE, 2,6,6-TRIMETHYL-; 2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde; 2,6,6-trimethylcyclohexa-1,3-dienecarbaldehyde; Dehydro-beta-cyclocitral; 2,6,6-trimethyl-1,3-cyclohexadiene-1-carboxaldehyde; (2,6,6-Trimethylcyclohexa-1,3-dienyl)methanal; FEMA No. 3389; 2,6,6-Trimethyl-1,3-cyclohexadienal; 2,6,6-Trimethylcyclohexa-1,3-dienyl methanal; 1,1,3-Trimethyl-2-formylcyclohexa-2,4-diene; CHEBI:53169; 4393FR07EA; EINECS 204-133-7; UNII-4393FR07EA; Dehydro-b-cyclocitral; SAFRANAL [MI]; Safranal (>80per cent); 2,6,6-Trimethylcyclohexa-1,3-dienylmethanal; DSSTox_CID_29357; DSSTox_RID_83473; DSSTox_GSID_49398; SCHEMBL23561; 1,3-Cyclohexadiene-1-carboxaldehyde,2,6,6-trimethyl-; Safranal, >=90%, stabilized; CHEMBL3183495; DTXSID7049398; FEMA 3389; SGAWOGXMMPSZPB-UHFFFAOYSA-; DEHYDRO-.BETA.-CYCLOCITRAL; HY-N7560; ZINC1851022; Tox21_202723; MFCD00209531; AKOS022504707; NCGC00260271-01; AS-75889; CAS-116-26-7; DB-019750; CS-0133689; FT-0631664; 1-Formyl-2,6,6-trimethyl-1,3-cyclohexadiene; C17062; D78038; EN300-781042; A803586; Q424919; 2,6,6-Trimethyl-1,3-cyclohexadiene-1-carbaldehyde; J-003414; 2,6,6-Trimethyl-1,3-cyclohexadiene-1-carbaldehyde #; 2,6,6-Trimethyl-1,3-cyclohexadienecarboxaldehyde, 9CI; Z1255446334; 2,6,6-TRIMETHYLCYCLOHEXA-1,3-DIENYL METHANAL [FHFI]
	CAS	116-26-7
	PubChem CID	61041
	ChEMBL ID	CHEMBL3183495

*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:	150.22	ALogp:	2.1
HBD:	0	HBA:	1
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	17.1	Aromatic Rings:	1
Heavy Atoms:	11	QED Weighted:	0.524

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.426	MDCK Permeability:	0.00003570
Pgp-inhibitor:	0.002	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.403	Plasma Protein Binding (PPB):	82.27%
Volume Distribution (VD):	2.228	Fu:	19.78%

ADMET: Metabolism

CYP1A2-inhibitor:	0.427	CYP1A2-substrate:	0.795
CYP2C19-inhibitor:	0.32	CYP2C19-substrate:	0.884
CYP2C9-inhibitor:	0.032	CYP2C9-substrate:	0.897
CYP2D6-inhibitor:	0.151	CYP2D6-substrate:	0.883
CYP3A4-inhibitor:	0.032	CYP3A4-substrate:	0.298

ADMET: Excretion

Clearance (CL):

2.445

Half-life (T1/2):

0.6

ADMET: Toxicity

hERG Blockers:	0.019	Human Hepatotoxicity (H-HT):	0.276
Drug-inuced Liver Injury (DILI):	0.099	AMES Toxicity:	0.301
Rat Oral Acute Toxicity:	0.594	Maximum Recommended Daily Dose:	0.513
Skin Sensitization:	0.861	Carcinogencity:	0.889
Eye Corrosion:	0.937	Eye Irritation:	0.971
Respiratory Toxicity:	0.965

*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
ENC000328		0.415			D0K7LU		0.200
ENC001457		0.289			D0U4VT		0.200
ENC000146		0.279			D0G3PI		0.189
ENC001425		0.269			D02DGU		0.189
ENC001898		0.261			D00DKK		0.189
ENC005031		0.261			D0H1QY		0.184
ENC000552		0.244			D0H6VY		0.182
ENC000649		0.244			D0E9CD		0.180
ENC001334		0.244			D0S7WX		0.178
ENC000412		0.244			D0Q4XQ		0.170

*Note: the compound similarity was calculated by RDKIT.