Bistachybotrysin H

Details

• Internal ID: 382c36d6-a136-4541-89de-a947a62d2219
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: [(2R,4aS,5R,6R,7'S,8'S,8aS)-7'-[(3R,4aS,7R,8R,8aS)-3,4'-dihydroxy-6'-(hydroxymethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-7'-yl]-4',8'-dihydroxy-1,1,4a,6-tetramethyl-6'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-7,8-dihydro-3H-cyclopenta[g][1]benzofuran]-2-yl] acetate
• SMILES (Canonical): CC1CCC2C(C(CCC2(C13CC4=C(C=C(C(=C4O3)C5C(C6=C7C(=C(C=C6C5=O)O)CC8(O7)C(CCC9C8(CCC(C9(C)C)OC(=O)C)C)C)O)CO)O)C)O)(C)C
• SMILES (Isomeric): C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC4=C(C=C(C(=C4O3)[C@H]5[C@@H](C6=C7C(=C(C=C6C5=O)O)C[C@@]8(O7)[C@@H](CC[C@@H]9[C@@]8(CC[C@H](C9(C)C)OC(=O)C)C)C)O)CO)O)(CC[C@H](C2(C)C)O)C
• InChI: InChI=1S/C48H64O10/c1-23-10-12-32-43(4,5)34(53)14-16-45(32,8)47(23)20-28-30(51)18-26(22-49)36(41(28)57-47)38-39(54)27-19-31(52)29-21-48(58-42(29)37(27)40(38)55)24(2)11-13-33-44(6,7)35(56-25(3)50)15-17-46(33,48)9/h18-19,23-24,32-35,38,40,49,51-53,55H,10-17,20-22H2,1-9H3/t23-,24-,32+,33+,34-,35-,38-,40-,45+,46+,47-,48-/m1/s1
• InChI Key: BCOPUCWXCWZOJI-QSKCBMBRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₆₄O₁₀
• Molecular Weight: 801.00 g/mol
• Exact Mass: 800.44994823 g/mol
• Topological Polar Surface Area (TPSA): 163.00 Ų
• XlogP: 7.90

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	99.46%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.50%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.03%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.69%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.31%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.34%	92.62%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.65%	92.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.44%	94.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	89.26%	97.28%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.58%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.92%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.15%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	84.81%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.32%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.66%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683404
• LOTUS: LTS0102840
• wikiData: Q104923547