Taraxastane-3beta,20alpha-diol

Details

• Internal ID: 77ccce63-6521-4fa8-b3ab-b05540fd5035
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-1,2,4a,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-2,10-diol
• SMILES (Canonical): CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CCC1(C)O)C)C)C)(C)C)O)C
• SMILES (Isomeric): C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC[C@@]1(C)O)C)C)C)(C)C)O)C
• InChI: InChI=1S/C30H52O2/c1-19-24-20-9-10-22-27(5)13-12-23(31)25(2,3)21(27)11-14-29(22,7)28(20,6)17-15-26(24,4)16-18-30(19,8)32/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24+,26-,27-,28+,29+,30+/m0/s1
• InChI Key: FDNWHCZIHBJRLP-CDSGKDOQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₂O₂
• Molecular Weight: 444.70 g/mol
• Exact Mass: 444.396730897 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 8.30
• Atomic LogP (AlogP): 7.22
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	-	0.5564	55.64%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6224	62.24%
OATP2B1 inhibitior	-	0.5835	58.35%
OATP1B1 inhibitior	+	0.9360	93.60%
OATP1B3 inhibitior	+	0.9703	97.03%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.6567	65.67%
P-glycoprotein inhibitior	-	0.7919	79.19%
P-glycoprotein substrate	-	0.8594	85.94%
CYP3A4 substrate	+	0.6809	68.09%
CYP2C9 substrate	-	0.5641	56.41%
CYP2D6 substrate	-	0.7203	72.03%
CYP3A4 inhibition	-	0.8949	89.49%
CYP2C9 inhibition	-	0.8823	88.23%
CYP2C19 inhibition	-	0.8620	86.20%
CYP2D6 inhibition	-	0.9677	96.77%
CYP1A2 inhibition	+	0.5070	50.70%
CYP2C8 inhibition	-	0.7329	73.29%
CYP inhibitory promiscuity	-	0.9204	92.04%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6638	66.38%
Eye corrosion	-	0.9720	97.20%
Eye irritation	-	0.8993	89.93%
Skin irritation	+	0.5320	53.20%
Skin corrosion	-	0.9381	93.81%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5365	53.65%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.8300	83.00%
skin sensitisation	+	0.5806	58.06%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.7200	72.00%
Acute Oral Toxicity (c)	III	0.8818	88.18%
Estrogen receptor binding	+	0.8185	81.85%
Androgen receptor binding	+	0.7066	70.66%
Thyroid receptor binding	+	0.6473	64.73%
Glucocorticoid receptor binding	+	0.7973	79.73%
Aromatase binding	+	0.7282	72.82%
PPAR gamma	+	0.5172	51.72%
Honey bee toxicity	-	0.7417	74.17%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9452	94.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL204	P00734	Thrombin	96.33%	96.01%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.30%	92.94%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.96%	82.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.83%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.61%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.09%	96.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	87.77%	95.58%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.73%	97.09%
CHEMBL206	P03372	Estrogen receptor alpha	85.97%	97.64%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	85.18%	98.99%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.95%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.96%	95.89%
CHEMBL233	P35372	Mu opioid receptor	83.55%	97.93%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.28%	91.03%
CHEMBL1937	Q92769	Histone deacetylase 2	81.76%	94.75%
CHEMBL221	P23219	Cyclooxygenase-1	81.68%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.06%	94.45%
CHEMBL237	P41145	Kappa opioid receptor	80.89%	98.10%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.75%	89.05%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	80.20%	91.83%

Plants that contains it

• Aconitum burnatii
• Alseodaphne paludosa
• Annona impressivenia
• Bersama yangambiensis
• Caloncoba echinata
• Camellia japonica
• Castanopsis sclerophylla
• Conocephalum japonicum
• Cordylanthus kingii
• Croton cascarilloides
• Disynaphia halimifolia
• Eragrostis viscosa
• Forsteronia refracta
• Fridericia chica
• Grewia mollis
• Gymnocarpium robertianum
• Heliotropium floridum
• Heterotheca grandiflora
• Hovenia acerba
• Juglans nigra
• Kaempferia marginata
• Kaunia saltensis
• Mangifera indica
• Nauclea officinalis
• Ruta pinnata
• Salvia dorrii
• Sophora flavescens var. flavescens
• Stevia polycephala
• Teucrium cubense
• Thymus piperella
• Trichilia rubescens
• Uraria picta

Cross-Links

• PubChem: 10478653
• NPASS: NPC214425
• LOTUS: LTS0267953
• wikiData: Q104993667