Neurosporene

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	432b9433-f527-4c22-a426-6fb8578d9e7d
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Carotenes
IUPAC Name	(6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,26,30-dodecaene
SMILES (Canonical)	CC(=CCCC(=CCCC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C)C)C
SMILES (Isomeric)	CC(=CCC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C)/C)C
InChI	InChI=1S/C40H58/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
InChI Key	ATCICVFRSJQYDV-XILUKMICSA-N
Popularity	111 references in papers

Physical and Chemical Properties

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Molecular Formula	C₄₀H₅₈
Molecular Weight	538.90 g/mol
Exact Mass	538.453851850 g/mol
Topological Polar Surface Area (TPSA)	0.00 Å²
XlogP	15.50
Atomic LogP (AlogP)	13.16
H-Bond Acceptor	0
H-Bond Donor	0
Rotatable Bonds	17

Synonyms

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502-64-7

all-trans-Neurosporene

7,8-dihydro-psi,psi-carotene

(6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,26,30-dodecaene

FVN22YW634

psi,psi-Carotene, 7,8-dihydro-

7,9,9'-cis-neurosporene

Neurosporin

all-trans neurosporene

UNII-FVN22YW634

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9884	98.84%
Caco-2	-	0.6954	69.54%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Nucleus	0.6684	66.84%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.8814	88.14%
OATP1B3 inhibitior	+	0.9380	93.80%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9940	99.40%
P-glycoprotein inhibitior	+	0.8309	83.09%
P-glycoprotein substrate	-	0.9241	92.41%
CYP3A4 substrate	-	0.5332	53.32%
CYP2C9 substrate	-	0.8164	81.64%
CYP2D6 substrate	-	0.7603	76.03%
CYP3A4 inhibition	-	0.9716	97.16%
CYP2C9 inhibition	-	0.9099	90.99%
CYP2C19 inhibition	-	0.9168	91.68%
CYP2D6 inhibition	-	0.9491	94.91%
CYP1A2 inhibition	-	0.7354	73.54%
CYP2C8 inhibition	-	0.9408	94.08%
CYP inhibitory promiscuity	-	0.6923	69.23%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5700	57.00%
Carcinogenicity (trinary)	Warning	0.4712	47.12%
Eye corrosion	+	0.7181	71.81%
Eye irritation	-	0.8777	87.77%
Skin irritation	+	0.8835	88.35%
Skin corrosion	-	0.9656	96.56%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9361	93.61%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.7676	76.76%
skin sensitisation	+	0.9505	95.05%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.9556	95.56%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.7180	71.80%
Acute Oral Toxicity (c)	III	0.8971	89.71%
Estrogen receptor binding	+	0.8604	86.04%
Androgen receptor binding	+	0.5664	56.64%
Thyroid receptor binding	+	0.7896	78.96%
Glucocorticoid receptor binding	-	0.7650	76.50%
Aromatase binding	-	0.7965	79.65%
PPAR gamma	+	0.6923	69.23%
Honey bee toxicity	-	0.8911	89.11%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9916	99.16%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.40%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.95%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	83.33%	94.73%
CHEMBL2581	P07339	Cathepsin D	82.58%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.28%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	80.31%	90.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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