Mollicellin I

Details

• Internal ID: a7b5a394-9eb6-450a-95b6-1def60b7cb87
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: 2,9-dihydroxy-10-(hydroxymethyl)-4,7-dimethyl-3-(3-methylbut-2-enyl)benzo[b][1,4]benzodioxepin-6-one
• SMILES (Canonical): CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C=C(C(=C3C)CC=C(C)C)O)CO)O
• SMILES (Isomeric): CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C=C(C(=C3C)CC=C(C)C)O)CO)O
• InChI: InChI=1S/C21H22O6/c1-10(2)5-6-13-12(4)19-17(8-16(13)24)26-20-14(9-22)15(23)7-11(3)18(20)21(25)27-19/h5,7-8,22-24H,6,9H2,1-4H3
• InChI Key: NTWOSLVOKRNGLX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₂O₆
• Molecular Weight: 370.40 g/mol
• Exact Mass: 370.14163842 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 4.60

Synonyms

• 1016605-29-0
• UNII-ALX4O68IJZ
• ALX4O68IJZ
• 11H-Dibenzo(b,E)(1,4)dioxepin-11-one, 3,7-dihydroxy-4-(hydroxymethyl)-1,9-dimethyl-8-(3-methyl-2-buten-1-yl)-
• HY-N12200
• BS-1594
• CS-0893312
• F86385
• Q27273991
• 2,9-dihydroxy-10-(hydroxymethyl)-4,7-dimethyl-3-(3-methylbut-2-enyl)benzo[b][1,4]benzodioxepin-6-one

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	98.35%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.51%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	96.36%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.88%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.91%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.86%	93.40%
CHEMBL1951	P21397	Monoamine oxidase A	88.15%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.18%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.85%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.29%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.97%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.91%	99.17%
CHEMBL3038469	P24941	CDK2/Cyclin A	81.81%	91.38%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.61%	94.80%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.45%	91.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24787299
• LOTUS: LTS0102169
• wikiData: Q27273991