Cryptotrione

Details

• Internal ID: a14a88f7-51a3-49f5-b20e-4f90b8187661
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1'S,4R,5'S,6'S,6aS,10aS)-1-hydroxy-7,7,10a-trimethyl-6'-[(3S)-2-methyl-6-oxoheptan-3-yl]-3-propan-2-ylspiro[6a,8,9,10-tetrahydro-6H-acephenanthrylene-4,2'-bicyclo[3.1.0]hexane]-2,5-dione
• SMILES (Canonical): CC(C)C1=C2C3=C(CC4C(CCCC4(C3=C(C1=O)O)C)(C)C)C(=O)C25CCC6C5C6C(CCC(=O)C)C(C)C
• SMILES (Isomeric): CC(C)C1=C2C3=C(C[C@@H]4[C@@](C3=C(C1=O)O)(CCCC4(C)C)C)C(=O)[C@@]25CC[C@@H]6[C@H]5[C@H]6[C@@H](CCC(=O)C)C(C)C
• InChI: InChI=1S/C35H48O4/c1-17(2)20(11-10-19(5)36)25-21-12-15-35(27(21)25)28-24(18(3)4)30(37)31(38)29-26(28)22(32(35)39)16-23-33(6,7)13-9-14-34(23,29)8/h17-18,20-21,23,25,27,38H,9-16H2,1-8H3/t20-,21-,23-,25-,27-,34-,35+/m0/s1
• InChI Key: QCLQYCJZNOPFJK-QVPGLYIGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₈O₄
• Molecular Weight: 532.80 g/mol
• Exact Mass: 532.35526001 g/mol
• Topological Polar Surface Area (TPSA): 71.40 Ų
• XlogP: 6.60
• Atomic LogP (AlogP): 7.73
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9927	99.27%
Caco-2	-	0.6307	63.07%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8410	84.10%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.8399	83.99%
OATP1B3 inhibitior	+	0.9168	91.68%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.8591	85.91%
P-glycoprotein inhibitior	+	0.7447	74.47%
P-glycoprotein substrate	+	0.5893	58.93%
CYP3A4 substrate	+	0.6876	68.76%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8674	86.74%
CYP3A4 inhibition	-	0.7806	78.06%
CYP2C9 inhibition	-	0.8773	87.73%
CYP2C19 inhibition	-	0.9112	91.12%
CYP2D6 inhibition	-	0.9449	94.49%
CYP1A2 inhibition	-	0.8601	86.01%
CYP2C8 inhibition	+	0.5410	54.10%
CYP inhibitory promiscuity	-	0.8078	80.78%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6668	66.68%
Eye corrosion	-	0.9939	99.39%
Eye irritation	-	0.9007	90.07%
Skin irritation	+	0.6543	65.43%
Skin corrosion	-	0.9466	94.66%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5395	53.95%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.6841	68.41%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.5746	57.46%
Acute Oral Toxicity (c)	III	0.6819	68.19%
Estrogen receptor binding	+	0.7343	73.43%
Androgen receptor binding	+	0.7335	73.35%
Thyroid receptor binding	-	0.4890	48.90%
Glucocorticoid receptor binding	+	0.8192	81.92%
Aromatase binding	+	0.6949	69.49%
PPAR gamma	+	0.6883	68.83%
Honey bee toxicity	-	0.7497	74.97%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9956	99.56%

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	98.57%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.21%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.40%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.22%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.54%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.61%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.74%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.72%	97.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.99%	96.38%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.50%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.10%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.00%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.16%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.52%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.93%	89.05%
CHEMBL1937	Q92769	Histone deacetylase 2	83.77%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.47%	99.23%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.85%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	81.24%	97.79%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.84%	89.00%

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 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: 46844522
• NPASS: NPC309981
• LOTUS: LTS0138984
• wikiData: Q105218291