4,4,6a,6b,8a,11,11,14b-Octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-1,2,3,14-tetrol

Details

• Internal ID: 6edf483b-cb17-4bca-817c-535076f51dff
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-1,2,3,14-tetrol
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CC(C4C3(CCC5C4(C(C(C(C5(C)C)O)O)O)C)C)O)C2C1)C)C)C
• SMILES (Isomeric): CC1(CCC2(CCC3(C(=CC(C4C3(CCC5C4(C(C(C(C5(C)C)O)O)O)C)C)O)C2C1)C)C)C
• InChI: InChI=1S/C30H50O4/c1-25(2)11-12-27(5)13-14-28(6)17(18(27)16-25)15-19(31)22-29(28,7)10-9-20-26(3,4)23(33)21(32)24(34)30(20,22)8/h15,18-24,31-34H,9-14,16H2,1-8H3
• InChI Key: RLHPTCMHCBNJKU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₄
• Molecular Weight: 474.70 g/mol
• Exact Mass: 474.37091007 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 5.08
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9703	97.03%
Caco-2	-	0.6203	62.03%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6042	60.42%
OATP2B1 inhibitior	-	0.7214	72.14%
OATP1B1 inhibitior	+	0.8389	83.89%
OATP1B3 inhibitior	+	0.8975	89.75%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.5372	53.72%
P-glycoprotein inhibitior	-	0.7429	74.29%
P-glycoprotein substrate	-	0.8004	80.04%
CYP3A4 substrate	+	0.6214	62.14%
CYP2C9 substrate	-	0.6107	61.07%
CYP2D6 substrate	-	0.7286	72.86%
CYP3A4 inhibition	-	0.8699	86.99%
CYP2C9 inhibition	-	0.7628	76.28%
CYP2C19 inhibition	-	0.8268	82.68%
CYP2D6 inhibition	-	0.9100	91.00%
CYP1A2 inhibition	-	0.6875	68.75%
CYP2C8 inhibition	-	0.6642	66.42%
CYP inhibitory promiscuity	-	0.7682	76.82%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6420	64.20%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.9402	94.02%
Skin irritation	-	0.5137	51.37%
Skin corrosion	-	0.9344	93.44%
Ames mutagenesis	-	0.7664	76.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.4649	46.49%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.6570	65.70%
skin sensitisation	-	0.6044	60.44%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.4833	48.33%
Acute Oral Toxicity (c)	III	0.5151	51.51%
Estrogen receptor binding	+	0.7135	71.35%
Androgen receptor binding	+	0.6833	68.33%
Thyroid receptor binding	+	0.5916	59.16%
Glucocorticoid receptor binding	+	0.7113	71.13%
Aromatase binding	+	0.6958	69.58%
PPAR gamma	+	0.5399	53.99%
Honey bee toxicity	-	0.8572	85.72%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9947	99.47%

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	94.29%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.73%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.22%	96.09%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	91.02%	94.78%
CHEMBL221	P23219	Cyclooxygenase-1	89.61%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.42%	82.69%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.49%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.08%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.53%	100.00%
CHEMBL2581	P07339	Cathepsin D	83.98%	98.95%
CHEMBL259	P32245	Melanocortin receptor 4	83.52%	95.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.34%	94.45%

Plants that contains it

• Salvia kronenburgii

Cross-Links

• PubChem: 23132230
• LOTUS: LTS0118809
• wikiData: Q105240096