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Bistachybotrysin F

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 87d4cb95-323d-405c-a381-a3c1b6ad243b
Taxonomy Lignans, neolignans and related compounds
IUPAC Name [(2R,4aS,5R,6R,8aS)-7'-[(3R,4aS,7R,7'S,8R,8'S,8aS)-3,4',8'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-cyclopenta[g][1]benzofuran]-7'-yl]-4'-hydroxy-6'-(hydroxymethyl)-1,1,4a,6-tetramethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3H-1-benzofuran]-2-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H64O10/c1-23-10-12-32-43(4,5)34(53)14-16-45(32,8)47(23)21-29-31(52)19-27-37(42(29)58-47)40(55)38(39(27)54)36-26(22-49)18-30(51)28-20-48(57-41(28)36)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 FMBOXRKWJCTGHJ-QSKCBMBRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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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
Atomic LogP (AlogP) 7.99
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 3

Synonyms

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((2R,4aS,5R,6R,8aS)-7'-((3R,4aS,7R,7'S,8R,8'S,8aS)-3,4',8'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro(2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-cyclopenta(g)(1)benzofuran)-7'-yl)-4'-hydroxy-6'-(hydroxymethyl)-1,1,4a,6-tetramethylspiro(3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3H-1-benzofuran)-2-yl) acetate
[(2R,4aS,5R,6R,8aS)-7'-[(3R,4aS,7R,7'S,8R,8'S,8aS)-3,4',8'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-cyclopenta[g][1]benzofuran]-7'-yl]-4'-hydroxy-6'-(hydroxymethyl)-1,1,4a,6-tetramethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3H-1-benzofuran]-2-yl] acetate
RefChem:120524
(2R,2'r,4'AS,6'r,8'as)-7-((2R,2'r,4'as,6'r,7S,8S,8'as)-4,6',8-trihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,5',6,6',7,7',8,8',8'a-dodecahydro-2'H-spiro(indeno(4,5-b)furan-2,1'-naphthalene)-7-yl)-4-hydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethyl-3',4',4'a,5',6',7',8',8'a-octahydro-2'H,3H-spiro(1-benzofuran-2,1'-naphthalene)-6'-yl acetic acid
(2R,2'r,4'AS,6'r,8'as)-7-[(2R,2'r,4'as,6'r,7S,8S,8'as)-4,6',8-trihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,5',6,6',7,7',8,8',8'a-dodecahydro-2'H-spiro[indeno[4,5-b]furan-2,1'-naphthalene]-7-yl]-4-hydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethyl-3',4',4'a,5',6',7',8',8'a-octahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalene]-6'-yl acetic acid
CHEBI:211044
[(2R,4aS,5R,6R,8aS)-7'-[(3R,4aS,7R,7'S,8R,8'S,8aS)-3,4',8'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-cyclopenta[g][1]benzouran]-7'-yl]-4'-hydroxy-6'-(hydroxymethyl)-1,1,4a,6-tetramethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3H-1-benzouran]-2-yl] acetate

2D Structure

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2D Structure of Bistachybotrysin F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9862 98.62%
Caco-2 - 0.8460 84.60%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8856 88.56%
OATP2B1 inhibitior - 0.8600 86.00%
OATP1B1 inhibitior + 0.8097 80.97%
OATP1B3 inhibitior + 0.8462 84.62%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8152 81.52%
BSEP inhibitior + 0.9328 93.28%
P-glycoprotein inhibitior + 0.7678 76.78%
P-glycoprotein substrate - 0.5102 51.02%
CYP3A4 substrate + 0.7234 72.34%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8305 83.05%
CYP3A4 inhibition + 0.6396 63.96%
CYP2C9 inhibition - 0.7061 70.61%
CYP2C19 inhibition - 0.8579 85.79%
CYP2D6 inhibition - 0.9467 94.67%
CYP1A2 inhibition - 0.7262 72.62%
CYP2C8 inhibition + 0.6914 69.14%
CYP inhibitory promiscuity - 0.7752 77.52%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5388 53.88%
Eye corrosion - 0.9928 99.28%
Eye irritation - 0.9065 90.65%
Skin irritation - 0.7799 77.99%
Skin corrosion - 0.9548 95.48%
Ames mutagenesis - 0.5579 55.79%
Human Ether-a-go-go-Related Gene inhibition + 0.7623 76.23%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.6913 69.13%
skin sensitisation - 0.9290 92.90%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.4598 45.98%
Acute Oral Toxicity (c) I 0.3703 37.03%
Estrogen receptor binding + 0.8275 82.75%
Androgen receptor binding + 0.7732 77.32%
Thyroid receptor binding + 0.5295 52.95%
Glucocorticoid receptor binding + 0.7545 75.45%
Aromatase binding + 0.7088 70.88%
PPAR gamma + 0.7495 74.95%
Honey bee toxicity - 0.7197 71.97%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9972 99.72%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 146683402
LOTUS LTS0037677
wikiData Q104997665