Calbio

Details

• Internal ID: 1570ab03-5ff9-49ea-b989-0be1c87b7251
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (3R,4aR,10aR)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-3,6-diol
• SMILES (Canonical): CC(C)C1=C(C=C2C(=C1)CCC3C2(CC(CC3(C)C)O)C)O
• SMILES (Isomeric): CC(C)C1=C(C=C2C(=C1)CC[C@H]3[C@]2(C[C@@H](CC3(C)C)O)C)O
• InChI: InChI=1S/C20H30O2/c1-12(2)15-8-13-6-7-18-19(3,4)10-14(21)11-20(18,5)16(13)9-17(15)22/h8-9,12,14,18,21-22H,6-7,10-11H2,1-5H3/t14-,18-,20+/m1/s1
• InChI Key: PRYXPGFZVGZNBL-DJKXOVBDSA-N
• Popularity: 30 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.224580195 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 5.20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

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	99.26%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.78%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.68%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.60%	93.40%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	90.84%	91.79%
CHEMBL2581	P07339	Cathepsin D	89.16%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.83%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.75%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	88.30%	83.82%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.70%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.07%	99.15%
CHEMBL4444	P04070	Vitamin K-dependent protein C	86.18%	93.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.77%	97.09%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.13%	91.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.00%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.09%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.30%	93.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.14%	92.94%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.05%	93.99%
CHEMBL4208	P20618	Proteasome component C5	80.68%	90.00%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.03%	95.00%

Plants that contains it

• Salvia texana

Cross-Links

• PubChem: 13966147
• LOTUS: LTS0135880
• wikiData: Q105214017