Cyathin V

Details

• Internal ID: ba5c18ed-a2c3-4e00-ac7a-e7134e3cb098
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (2S,3S,3aR,5aR,6R,7R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-2,3,6,7-tetrol
• InChI: InChI=1S/C20H32O5/c1-10(2)13-14-12-6-5-11(9-21)15(22)17(24)19(12,3)7-8-20(14,4)18(25)16(13)23/h5,10,12,15-18,21-25H,6-9H2,1-4H3/t12-,15-,16+,17+,18-,19-,20-/m1/s1
• InChI Key: QHJHSSDSBVKONF-HPWGRUBNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₅
• Molecular Weight: 352.50 g/mol
• Exact Mass: 352.22497412 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 1.14
• H-Bond Acceptor: 5
• H-Bond Donor: 5
• Rotatable Bonds: 2

Synonyms

• (2S,3S,3aR,5aR,6R,7R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta(e)indene-2,3,6,7-tetrol
• (2S,3S,3aR,5aR,6R,7R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-2,3,6,7-tetrol
• RefChem:129146
• CHEBI:210096

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9623	96.23%
Caco-2	-	0.7041	70.41%
Blood Brain Barrier	+	0.7385	73.85%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6419	64.19%
OATP2B1 inhibitior	-	0.8605	86.05%
OATP1B1 inhibitior	+	0.8915	89.15%
OATP1B3 inhibitior	+	0.8809	88.09%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5925	59.25%
BSEP inhibitior	-	0.7440	74.40%
P-glycoprotein inhibitior	-	0.8749	87.49%
P-glycoprotein substrate	-	0.7433	74.33%
CYP3A4 substrate	+	0.5295	52.95%
CYP2C9 substrate	-	0.6197	61.97%
CYP2D6 substrate	-	0.7438	74.38%
CYP3A4 inhibition	-	0.9088	90.88%
CYP2C9 inhibition	-	0.6044	60.44%
CYP2C19 inhibition	-	0.8071	80.71%
CYP2D6 inhibition	-	0.9105	91.05%
CYP1A2 inhibition	-	0.7636	76.36%
CYP2C8 inhibition	-	0.9122	91.22%
CYP inhibitory promiscuity	-	0.8204	82.04%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.7129	71.29%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.9399	93.99%
Skin irritation	-	0.6067	60.67%
Skin corrosion	-	0.9461	94.61%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5366	53.66%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.8006	80.06%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.7244	72.44%
Acute Oral Toxicity (c)	III	0.6683	66.83%
Estrogen receptor binding	-	0.4849	48.49%
Androgen receptor binding	+	0.5759	57.59%
Thyroid receptor binding	+	0.6677	66.77%
Glucocorticoid receptor binding	+	0.5677	56.77%
Aromatase binding	+	0.5294	52.94%
PPAR gamma	-	0.7713	77.13%
Honey bee toxicity	-	0.8444	84.44%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9849	98.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.34%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.79%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	93.21%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.03%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.52%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.70%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.36%	97.09%
CHEMBL2581	P07339	Cathepsin D	85.48%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.25%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.45%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587014
• LOTUS: LTS0245264
• wikiData: Q77519508