4,8a-Bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,5,6,8-tetrol

Details

• Internal ID: dc8e32f6-64b3-4109-9a56-6ad94de8d3dc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,5,6,8-tetrol
• SMILES (Canonical): CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5C(C(C4(C3(CC2O)C)C)O)O)(C)CO)O)C)CO)C
• SMILES (Isomeric): CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5C(C(C4(C3(CC2O)C)C)O)O)(C)CO)O)C)CO)C
• InChI: InChI=1S/C30H50O6/c1-25(2)11-12-30(16-32)18(13-25)17-7-8-19-26(3)10-9-20(33)27(4,15-31)23(26)22(35)24(36)29(19,6)28(17,5)14-21(30)34/h7,18-24,31-36H,8-16H2,1-6H3
• InChI Key: RHIFOHHHOHKTQC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₆
• Molecular Weight: 506.70 g/mol
• Exact Mass: 506.36073931 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.03
• H-Bond Acceptor: 6
• H-Bond Donor: 6
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9581	95.81%
Caco-2	-	0.6634	66.34%
Blood Brain Barrier	+	0.7385	73.85%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7158	71.58%
OATP2B1 inhibitior	-	0.7197	71.97%
OATP1B1 inhibitior	+	0.8995	89.95%
OATP1B3 inhibitior	-	0.2665	26.65%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5925	59.25%
BSEP inhibitior	+	0.5738	57.38%
P-glycoprotein inhibitior	-	0.7386	73.86%
P-glycoprotein substrate	-	0.6879	68.79%
CYP3A4 substrate	+	0.6527	65.27%
CYP2C9 substrate	-	0.6197	61.97%
CYP2D6 substrate	-	0.7438	74.38%
CYP3A4 inhibition	-	0.9208	92.08%
CYP2C9 inhibition	-	0.8792	87.92%
CYP2C19 inhibition	-	0.8590	85.90%
CYP2D6 inhibition	-	0.9357	93.57%
CYP1A2 inhibition	-	0.9113	91.13%
CYP2C8 inhibition	-	0.6616	66.16%
CYP inhibitory promiscuity	-	0.9442	94.42%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7185	71.85%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9369	93.69%
Skin irritation	-	0.6398	63.98%
Skin corrosion	-	0.9554	95.54%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7002	70.02%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.8301	83.01%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.7209	72.09%
Acute Oral Toxicity (c)	III	0.7548	75.48%
Estrogen receptor binding	+	0.7649	76.49%
Androgen receptor binding	+	0.7156	71.56%
Thyroid receptor binding	+	0.5488	54.88%
Glucocorticoid receptor binding	+	0.7542	75.42%
Aromatase binding	+	0.6976	69.76%
PPAR gamma	+	0.5596	55.96%
Honey bee toxicity	-	0.8408	84.08%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9586	95.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	92.48%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.12%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.05%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.49%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.71%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	88.69%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.83%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.38%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.46%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.72%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.46%	96.77%

Plants that contains it

• Barringtonia acutangula

Cross-Links

• PubChem: 12443217
• LOTUS: LTS0028540
• wikiData: Q105236392