Lycopene

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	71c95668-ba54-4f13-8280-a96c16e94f03
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Carotenes
IUPAC Name	(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene
SMILES (Canonical)	CC(=CCCC(=CC=CC(=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/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)/C)/C)C
InChI	InChI=1S/C40H56/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/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
InChI Key	OAIJSZIZWZSQBC-GYZMGTAESA-N
Popularity	10,685 references in papers

Physical and Chemical Properties

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Molecular Formula	C₄₀H₅₆
Molecular Weight	536.90 g/mol
Exact Mass	536.438201786 g/mol
Topological Polar Surface Area (TPSA)	0.00 Å²
XlogP	15.60
Atomic LogP (AlogP)	12.94
H-Bond Acceptor	0
H-Bond Donor	0
Rotatable Bonds	16

Synonyms

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502-65-8

all-trans-Lycopene

Psi,psi-carotene

trans-Lycopene

Lycopene 7

lycored

Redivivo

Mexoryl SAQ

Tomat-O-Red

(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene

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	+	0.9891	98.91%
Caco-2	-	0.6980	69.80%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Nucleus	0.8412	84.12%
OATP2B1 inhibitior	-	0.7183	71.83%
OATP1B1 inhibitior	+	0.8696	86.96%
OATP1B3 inhibitior	+	0.9203	92.03%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9927	99.27%
P-glycoprotein inhibitior	+	0.8321	83.21%
P-glycoprotein substrate	-	0.9357	93.57%
CYP3A4 substrate	-	0.5647	56.47%
CYP2C9 substrate	-	0.8164	81.64%
CYP2D6 substrate	-	0.7603	76.03%
CYP3A4 inhibition	-	0.9778	97.78%
CYP2C9 inhibition	-	0.9299	92.99%
CYP2C19 inhibition	-	0.9233	92.33%
CYP2D6 inhibition	-	0.9388	93.88%
CYP1A2 inhibition	-	0.7903	79.03%
CYP2C8 inhibition	-	0.9545	95.45%
CYP inhibitory promiscuity	-	0.7109	71.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5200	52.00%
Carcinogenicity (trinary)	Warning	0.4845	48.45%
Eye corrosion	+	0.6931	69.31%
Eye irritation	-	0.8768	87.68%
Skin irritation	+	0.9149	91.49%
Skin corrosion	-	0.8551	85.51%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9329	93.29%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.7518	75.18%
skin sensitisation	+	0.9497	94.97%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.8778	87.78%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.7114	71.14%
Acute Oral Toxicity (c)	III	0.8808	88.08%
Estrogen receptor binding	+	0.8906	89.06%
Androgen receptor binding	+	0.6890	68.90%
Thyroid receptor binding	+	0.8462	84.62%
Glucocorticoid receptor binding	-	0.8661	86.61%
Aromatase binding	-	0.8515	85.15%
PPAR gamma	+	0.7027	70.27%
Honey bee toxicity	-	0.8943	89.43%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9451	94.51%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293235	P02545	Prelamin-A/C	11220.2 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.88%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.13%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.50%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	82.08%	94.73%
CHEMBL2581	P07339	Cathepsin D	81.67%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	81.30%	90.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Anaxagorea crassipetala

Artemisia pedemontana subsp. assoana

Astragalus sempervirens