Phomactin B

Details

• Internal ID: 0a538281-522d-419c-800c-2839622b269b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (3S,5R,8E,12S,13S,14S,16R)-14,16-dihydroxy-5,9,12,13,16-pentamethyl-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one
• SMILES (Canonical): CC1C(C=C2C(=O)C3C(O3)(CCC=C(CCC1(C2(C)O)C)C)C)O
• SMILES (Isomeric): C[C@@H]1[C@H](C=C2C(=O)[C@@H]3[C@](O3)(CC/C=C(/CC[C@@]1([C@@]2(C)O)C)\C)C)O
• InChI: InChI=1S/C20H30O4/c1-12-7-6-9-19(4)17(24-19)16(22)14-11-15(21)13(2)18(3,10-8-12)20(14,5)23/h7,11,13,15,17,21,23H,6,8-10H2,1-5H3/b12-7+/t13-,15+,17-,18+,19-,20+/m1/s1
• InChI Key: IXABPXZNFDNAMM-GMHJXKCVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₄
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.21440943 g/mol
• Topological Polar Surface Area (TPSA): 70.10 Ų
• XlogP: 2.00

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
CHEMBL1951	P21397	Monoamine oxidase A	95.71%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.03%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.87%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.75%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.42%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.13%	89.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.61%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.62%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.48%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.71%	99.23%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.47%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.24%	97.09%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.12%	86.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.09%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9974144
• LOTUS: LTS0129997
• wikiData: Q105121994