Cyahookerin E

Details

• Internal ID: 3173ab53-113d-4f75-b82c-bd9de15e3ecc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (3aR,5aR,6S,9R,10aR)-8-(dimethoxymethyl)-9-methoxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-6-ol
• SMILES (Canonical): CC(C)C1=C2C3CC(C(=CC(C3(CCC2(CC1)C)C)O)C(OC)OC)OC
• SMILES (Isomeric): CC(C)C1=C2[C@H]3C[C@H](C(=C[C@@H]([C@@]3(CC[C@]2(CC1)C)C)O)C(OC)OC)OC
• InChI: InChI=1S/C23H38O4/c1-14(2)15-8-9-22(3)10-11-23(4)17(20(15)22)13-18(25-5)16(12-19(23)24)21(26-6)27-7/h12,14,17-19,21,24H,8-11,13H2,1-7H3/t17-,18-,19+,22-,23-/m1/s1
• InChI Key: HKKOLWQOYBQKEY-GWWNCLRWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₈O₄
• Molecular Weight: 378.50 g/mol
• Exact Mass: 378.27700969 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 4.48
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9890	98.90%
Caco-2	+	0.7850	78.50%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7229	72.29%
OATP2B1 inhibitior	-	0.8622	86.22%
OATP1B1 inhibitior	+	0.8684	86.84%
OATP1B3 inhibitior	-	0.2143	21.43%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7071	70.71%
BSEP inhibitior	-	0.6641	66.41%
P-glycoprotein inhibitior	-	0.6803	68.03%
P-glycoprotein substrate	-	0.6282	62.82%
CYP3A4 substrate	+	0.6248	62.48%
CYP2C9 substrate	-	0.6150	61.50%
CYP2D6 substrate	-	0.7650	76.50%
CYP3A4 inhibition	-	0.8743	87.43%
CYP2C9 inhibition	-	0.5147	51.47%
CYP2C19 inhibition	-	0.6531	65.31%
CYP2D6 inhibition	-	0.9517	95.17%
CYP1A2 inhibition	+	0.5773	57.73%
CYP2C8 inhibition	-	0.7669	76.69%
CYP inhibitory promiscuity	-	0.8974	89.74%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8820	88.20%
Carcinogenicity (trinary)	Non-required	0.6212	62.12%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.8999	89.99%
Skin irritation	+	0.5185	51.85%
Skin corrosion	-	0.9539	95.39%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7109	71.09%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.7223	72.23%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.6818	68.18%
Acute Oral Toxicity (c)	III	0.3519	35.19%
Estrogen receptor binding	+	0.6911	69.11%
Androgen receptor binding	+	0.6066	60.66%
Thyroid receptor binding	+	0.7254	72.54%
Glucocorticoid receptor binding	+	0.6057	60.57%
Aromatase binding	+	0.7298	72.98%
PPAR gamma	-	0.4913	49.13%
Honey bee toxicity	-	0.5797	57.97%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9884	98.84%

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	96.88%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.04%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.55%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.48%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	89.34%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.39%	97.09%
CHEMBL2581	P07339	Cathepsin D	86.51%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.24%	95.89%
CHEMBL1914	P06276	Butyrylcholinesterase	82.42%	95.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.09%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.08%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720987
• LOTUS: LTS0140492
• wikiData: Q105029713