dimethyl (1S,5S,13S,14S,15E,18S,19S,26S,27S,30E,31S,32S)-15,30-di(ethylidene)-22-hydroxy-24-oxo-20,25-dioxa-12,17,28,33-tetrazatridecacyclo[26.11.2.25,17.114,18.127,31.01,26.02,23.04,21.05,19.06,11.012,19.026,33.034,39]pentatetraconta-2,4(21),6,8,10,22,34,36,38-nonaene-13,32-dicarboxylate

Details

• Internal ID: 192d43c5-9a81-4ddb-a404-919a3f79d682
• Taxonomy: Alkaloids and derivatives > Pleiocarpaman alkaloids
• IUPAC Name: dimethyl (1S,5S,13S,14S,15E,18S,19S,26S,27S,30E,31S,32S)-15,30-di(ethylidene)-22-hydroxy-24-oxo-20,25-dioxa-12,17,28,33-tetrazatridecacyclo[26.11.2.25,17.114,18.127,31.01,26.02,23.04,21.05,19.06,11.012,19.026,33.034,39]pentatetraconta-2,4(21),6,8,10,22,34,36,38-nonaene-13,32-dicarboxylate
• SMILES (Canonical): CC=C1CN2CCC34C5=CC=CC=C5N6C3(C2CC1C6C(=O)OC)OC(=O)C7=C(C8=C(C=C47)C91CCN2CC(=CC)C3CC2C9(O8)N(C3C(=O)OC)C2=CC=CC=C12)O
• SMILES (Isomeric): C/C=C\1/CN2CC[C@]34C5=CC=CC=C5N6[C@]3([C@@H]2C[C@@H]1[C@H]6C(=O)OC)OC(=O)C7=C(C8=C(C=C47)[C@@]91CCN2C/C(=C/C)/[C@@H]3C[C@H]2[C@]9(O8)N([C@@H]3C(=O)OC)C2=CC=CC=C12)O
• InChI: InChI=1S/C47H46N4O8/c1-5-24-22-48-18-16-45-29-12-8-10-14-33(29)50-37(42(54)56-3)26(24)19-34(48)46(45,50)58-40-31(45)21-30-36(39(40)52)41(53)59-47-35-20-27-25(6-2)23-49(35)17-15-44(30,47)28-11-7-9-13-32(28)51(47)38(27)43(55)57-4/h5-14,21,26-27,34-35,37-38,52H,15-20,22-23H2,1-4H3/b24-5-,25-6-/t26-,27-,34-,35-,37-,38-,44+,45-,46+,47+/m0/s1
• InChI Key: KPBHIHSIHGSYNE-JEXWOTFPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₄₆N₄O₈
• Molecular Weight: 794.90 g/mol
• Exact Mass: 794.33156444 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: 6.00

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.25%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.97%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.57%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.13%	94.45%
CHEMBL4208	P20618	Proteasome component C5	91.84%	90.00%
CHEMBL240	Q12809	HERG	91.77%	89.76%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.41%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.86%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.36%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.74%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.88%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.22%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.33%	97.14%
CHEMBL2535	P11166	Glucose transporter	85.16%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	83.87%	91.19%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.13%	82.69%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.10%	82.38%

Plants that contains it

• Alstonia angustifolia

Cross-Links

• PubChem: 134716649
• LOTUS: LTS0148640
• wikiData: Q105144092