CID 3838010

Details

• Internal ID: 39656cb7-a239-4ef4-ad4b-6546a44eb65f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1(C)O)C)C(=O)O
• SMILES (Isomeric): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1(C)O)C)C(=O)O
• InChI: InChI=1S/C30H48O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-23,31,34H,9-17H2,1-7H3,(H,32,33)
• InChI Key: ZZTYPLSBNNGEIS-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₄
• Molecular Weight: 472.70 g/mol
• Exact Mass: 472.35526001 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 6.20
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9949	99.49%
Caco-2	+	0.5361	53.61%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8681	86.81%
OATP2B1 inhibitior	-	0.7149	71.49%
OATP1B1 inhibitior	+	0.9082	90.82%
OATP1B3 inhibitior	-	0.2902	29.02%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5321	53.21%
BSEP inhibitior	+	0.8408	84.08%
P-glycoprotein inhibitior	-	0.8649	86.49%
P-glycoprotein substrate	-	0.8255	82.55%
CYP3A4 substrate	+	0.6450	64.50%
CYP2C9 substrate	-	0.8151	81.51%
CYP2D6 substrate	-	0.8662	86.62%
CYP3A4 inhibition	-	0.8601	86.01%
CYP2C9 inhibition	-	0.9259	92.59%
CYP2C19 inhibition	-	0.9444	94.44%
CYP2D6 inhibition	-	0.9518	95.18%
CYP1A2 inhibition	-	0.9034	90.34%
CYP2C8 inhibition	-	0.6403	64.03%
CYP inhibitory promiscuity	-	0.9328	93.28%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6729	67.29%
Eye corrosion	-	0.9948	99.48%
Eye irritation	-	0.9375	93.75%
Skin irritation	+	0.6556	65.56%
Skin corrosion	-	0.9634	96.34%
Ames mutagenesis	-	0.8870	88.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5352	53.52%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5334	53.34%
skin sensitisation	+	0.5237	52.37%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.7539	75.39%
Acute Oral Toxicity (c)	III	0.8579	85.79%
Estrogen receptor binding	+	0.7594	75.94%
Androgen receptor binding	+	0.7022	70.22%
Thyroid receptor binding	+	0.6253	62.53%
Glucocorticoid receptor binding	+	0.7970	79.70%
Aromatase binding	+	0.6649	66.49%
PPAR gamma	+	0.6357	63.57%
Honey bee toxicity	-	0.8721	87.21%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9964	99.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.17%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	90.65%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.00%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.74%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.59%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.55%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.03%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	85.83%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.42%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.58%	93.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.22%	94.45%

Plants that contains it

• Anaphalis margaritacea
• Anaphalis sinica
• Berberis koreana
• Callicarpa pentandra
• Cecropia pachystachya
• Centella asiatica
• Chaenomeles japonica
• Chrysobalanus icaco
• Coussarea macrophylla
• Cyclolepis genistoides
• Cydonia oblonga
• Diospyros kaki
• Fridericia triplinervia
• Hedyotis lawsoniae
• Himalrandia tetrasperma
• Hippophae rhamnoides
• Incarvillea diffusa
• Isodon scoparius
• Leucosyke puya
• Morinda citrifolia
• Musanga cecropioides
• Myrianthus libericus
• Olea europaea
• Oreocnide frutescens
• Perilla frutescens
• Planchonella duclitan
• Polylepis racemosa
• Relhania calycina
• Rosa davurica
• Sanguisorba officinalis
• Scutellaria lateriflora
• Shorea robusta
• Staphylea japonica
• Stereospermum acuminatissimum
• Varronia multispicata

Cross-Links

• PubChem: 3838010
• LOTUS: LTS0147544
• wikiData: Q105387077