Cryptomerone

Details

• Internal ID: 1f4e999e-91e7-47ac-bf51-4d76cd69d345
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (4S,5R)-4-hydroxy-5-(6-hydroxy-6-methylhept-1-en-2-yl)-2-methylcyclohex-2-en-1-one
• SMILES (Canonical): CC1=CC(C(CC1=O)C(=C)CCCC(C)(C)O)O
• SMILES (Isomeric): CC1=C[C@@H]([C@H](CC1=O)C(=C)CCCC(C)(C)O)O
• InChI: InChI=1S/C15H24O3/c1-10(6-5-7-15(3,4)18)12-9-13(16)11(2)8-14(12)17/h8,12,14,17-18H,1,5-7,9H2,2-4H3/t12-,14+/m1/s1
• InChI Key: LDDORMALZFELGA-OCCSQVGLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.38
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• 24112-89-8

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9943	99.43%
Caco-2	+	0.7032	70.32%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8286	82.86%
OATP2B1 inhibitior	-	0.8549	85.49%
OATP1B1 inhibitior	+	0.9029	90.29%
OATP1B3 inhibitior	+	0.9469	94.69%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.9362	93.62%
P-glycoprotein inhibitior	-	0.9016	90.16%
P-glycoprotein substrate	-	0.7253	72.53%
CYP3A4 substrate	+	0.5089	50.89%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	-	0.8734	87.34%
CYP3A4 inhibition	-	0.6450	64.50%
CYP2C9 inhibition	-	0.8250	82.50%
CYP2C19 inhibition	-	0.8172	81.72%
CYP2D6 inhibition	-	0.9224	92.24%
CYP1A2 inhibition	-	0.9128	91.28%
CYP2C8 inhibition	-	0.9084	90.84%
CYP inhibitory promiscuity	-	0.8516	85.16%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8928	89.28%
Carcinogenicity (trinary)	Non-required	0.6538	65.38%
Eye corrosion	-	0.9848	98.48%
Eye irritation	-	0.5863	58.63%
Skin irritation	+	0.5144	51.44%
Skin corrosion	-	0.9712	97.12%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5550	55.50%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	+	0.7069	70.69%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.5901	59.01%
Acute Oral Toxicity (c)	III	0.7058	70.58%
Estrogen receptor binding	-	0.7435	74.35%
Androgen receptor binding	-	0.7665	76.65%
Thyroid receptor binding	+	0.5577	55.77%
Glucocorticoid receptor binding	+	0.5574	55.74%
Aromatase binding	-	0.7233	72.33%
PPAR gamma	-	0.5574	55.74%
Honey bee toxicity	-	0.8699	86.99%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9918	99.18%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.85%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.84%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.49%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.32%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.21%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	86.32%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.22%	97.09%

Plants that contains it

• Breonia chinensis
• Campylotropis hirtella
• Ceropegia dichotoma
• Crinum moorei
• Crotalaria candicans
• Dendrobium loddigesii
• Distephanus angulifolius
• Eucalyptus apodophylla
• Glycosmis macrophylla
• Gypsophila perfoliata
• Hypericum polyanthemum
• Juniperus drupacea
• Lophostemon confertus
• Mentha × gentilis
• Ononis spinosa
• Orbivestus karaguensis
• Pentaclethra macrophylla
• Periploca sepium
• Pinalia japonica
• Plectranthus hereroensis
• Pterocaulon virgatum
• Rhodiola semenovii
• Salvia sessei
• Sonneratia caseolaris
• Stephania zippeliana
• Veronica polita

Cross-Links

• PubChem: 101297688
• NPASS: NPC44696