10,11-Dihydroxy-2,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Details

• Internal ID: f0e8fa26-7136-49eb-836b-ce4b5443a2e6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 10,11-dihydroxy-2,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)O)CO
• SMILES (Isomeric): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)O)CO
• InChI: InChI=1S/C30H48O6/c1-25(16-31)10-12-30(24(35)36)13-11-28(4)18(19(30)14-25)6-7-22-26(2)15-20(33)23(34)27(3,17-32)21(26)8-9-29(22,28)5/h6,19-23,31-34H,7-17H2,1-5H3,(H,35,36)
• InChI Key: CDPOJDDWXIJFPO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₆
• Molecular Weight: 504.70 g/mol
• Exact Mass: 504.34508925 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.15
• H-Bond Acceptor: 5
• H-Bond Donor: 5
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9390	93.90%
Caco-2	-	0.6572	65.72%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8258	82.58%
OATP2B1 inhibitior	-	0.5698	56.98%
OATP1B1 inhibitior	+	0.8609	86.09%
OATP1B3 inhibitior	-	0.5311	53.11%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6657	66.57%
BSEP inhibitior	+	0.8504	85.04%
P-glycoprotein inhibitior	-	0.7888	78.88%
P-glycoprotein substrate	-	0.7211	72.11%
CYP3A4 substrate	+	0.6491	64.91%
CYP2C9 substrate	-	0.8196	81.96%
CYP2D6 substrate	-	0.8603	86.03%
CYP3A4 inhibition	-	0.9281	92.81%
CYP2C9 inhibition	-	0.9190	91.90%
CYP2C19 inhibition	-	0.8941	89.41%
CYP2D6 inhibition	-	0.9421	94.21%
CYP1A2 inhibition	-	0.9183	91.83%
CYP2C8 inhibition	-	0.5669	56.69%
CYP inhibitory promiscuity	-	0.9720	97.20%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6983	69.83%
Eye corrosion	-	0.9929	99.29%
Eye irritation	-	0.9300	93.00%
Skin irritation	-	0.5353	53.53%
Skin corrosion	-	0.9595	95.95%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4857	48.57%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.8019	80.19%
skin sensitisation	-	0.8966	89.66%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.7554	75.54%
Acute Oral Toxicity (c)	III	0.7615	76.15%
Estrogen receptor binding	+	0.7410	74.10%
Androgen receptor binding	+	0.7311	73.11%
Thyroid receptor binding	+	0.5352	53.52%
Glucocorticoid receptor binding	+	0.7323	73.23%
Aromatase binding	+	0.6600	66.00%
PPAR gamma	+	0.5389	53.89%
Honey bee toxicity	-	0.8943	89.43%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9758	97.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.39%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.28%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.85%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.74%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.75%	94.45%
CHEMBL2916	O14746	Telomerase reverse transcriptase	81.39%	90.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.06%	90.17%
CHEMBL5028	O14672	ADAM10	80.26%	97.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.01%	95.50%

Plants that contains it

• Photinia serratifolia
• Schnabelia tetradonta
• Stachyurus himalaicus

Cross-Links

• PubChem: 162919040
• LOTUS: LTS0217357
• wikiData: Q104954979