Cryptojaponol

Details

• Internal ID: ee19e0f9-e845-4c74-a585-88fcceac51ef
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (4aS,10aS)-5-hydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
• SMILES (Canonical): CC(C)C1=C(C(=C2C(=C1)C(=O)CC3C2(CCCC3(C)C)C)O)OC
• SMILES (Isomeric): CC(C)C1=C(C(=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CCCC3(C)C)C)O)OC
• InChI: InChI=1S/C21H30O3/c1-12(2)13-10-14-15(22)11-16-20(3,4)8-7-9-21(16,5)17(14)18(23)19(13)24-6/h10,12,16,23H,7-9,11H2,1-6H3/t16-,21-/m0/s1
• InChI Key: CZEPBGSMIRTHKN-KKSFZXQISA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₃
• Molecular Weight: 330.50 g/mol
• Exact Mass: 330.21949481 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 5.19
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• Cryptojapanol
• CHEMBL243330
• SCHEMBL13532267
• 16755-52-5

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.8253	82.53%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8979	89.79%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.8804	88.04%
OATP1B3 inhibitior	+	0.9685	96.85%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.6210	62.10%
P-glycoprotein inhibitior	-	0.7738	77.38%
P-glycoprotein substrate	-	0.7415	74.15%
CYP3A4 substrate	+	0.6363	63.63%
CYP2C9 substrate	-	0.7515	75.15%
CYP2D6 substrate	-	0.7145	71.45%
CYP3A4 inhibition	-	0.6214	62.14%
CYP2C9 inhibition	-	0.6908	69.08%
CYP2C19 inhibition	-	0.6421	64.21%
CYP2D6 inhibition	-	0.9335	93.35%
CYP1A2 inhibition	+	0.7659	76.59%
CYP2C8 inhibition	-	0.6389	63.89%
CYP inhibitory promiscuity	-	0.8973	89.73%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8520	85.20%
Carcinogenicity (trinary)	Non-required	0.5878	58.78%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.6899	68.99%
Skin irritation	-	0.5805	58.05%
Skin corrosion	-	0.9594	95.94%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5580	55.80%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5246	52.46%
skin sensitisation	-	0.8883	88.83%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.8468	84.68%
Acute Oral Toxicity (c)	III	0.6507	65.07%
Estrogen receptor binding	+	0.6641	66.41%
Androgen receptor binding	-	0.5817	58.17%
Thyroid receptor binding	+	0.7467	74.67%
Glucocorticoid receptor binding	+	0.7537	75.37%
Aromatase binding	+	0.6146	61.46%
PPAR gamma	+	0.8450	84.50%
Honey bee toxicity	-	0.7591	75.91%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9897	98.97%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.96%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.01%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.08%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.57%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.97%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.71%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.67%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.26%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.86%	90.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.31%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.29%	82.69%
CHEMBL1937	Q92769	Histone deacetylase 2	89.73%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.71%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.63%	86.33%
CHEMBL1907	P15144	Aminopeptidase N	86.74%	93.31%
CHEMBL2535	P11166	Glucose transporter	85.86%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	85.54%	91.19%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.50%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.68%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.62%	94.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.43%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.21%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.21%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.39%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.13%	93.03%

Plants that contains it

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

Cross-Links

• PubChem: 11724205
• NPASS: NPC196941
• LOTUS: LTS0231953
• wikiData: Q104396696