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8a-[4,5-Diacetyloxy-3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

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 1cd5d8ac-3ad0-41d5-a1a8-05aeaa7701d8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 8a-[4,5-diacetyloxy-3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C62H96O30/c1-24-44(88-51-43(77)46(32(69)22-82-51)89-50-40(74)36(70)31(68)21-81-50)39(73)42(76)52(83-24)90-48-47(86-27(4)66)45(85-26(3)65)25(2)84-54(48)92-56(80)61-15-14-57(5,6)18-29(61)28-10-11-34-58(7)19-30(67)49(91-53-41(75)38(72)37(71)33(20-63)87-53)60(9,55(78)79)35(58)12-13-59(34,8)62(28,23-64)17-16-61/h10,24-25,29-54,63-64,67-77H,11-23H2,1-9H3,(H,78,79)
InChI Key NMNHUVGYJRJFDO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C62H96O30
Molecular Weight 1321.40 g/mol
Exact Mass 1320.59864164 g/mol
Topological Polar Surface Area (TPSA) 462.00 Ų
XlogP -2.10
Atomic LogP (AlogP) -2.73
H-Bond Acceptor 29
H-Bond Donor 14
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8a-[4,5-Diacetyloxy-3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7601 76.01%
Caco-2 - 0.8628 86.28%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7533 75.33%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.9692 96.92%
P-glycoprotein inhibitior + 0.7444 74.44%
P-glycoprotein substrate + 0.6266 62.66%
CYP3A4 substrate + 0.7340 73.40%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8804 88.04%
CYP3A4 inhibition - 0.8310 83.10%
CYP2C9 inhibition - 0.8704 87.04%
CYP2C19 inhibition - 0.9216 92.16%
CYP2D6 inhibition - 0.9491 94.91%
CYP1A2 inhibition - 0.9009 90.09%
CYP2C8 inhibition + 0.7440 74.40%
CYP inhibitory promiscuity - 0.9733 97.33%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.8970 89.70%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7667 76.67%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.7959 79.59%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.7616 76.16%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.6907 69.07%
Androgen receptor binding + 0.7572 75.72%
Thyroid receptor binding + 0.6843 68.43%
Glucocorticoid receptor binding + 0.8052 80.52%
Aromatase binding + 0.6690 66.90%
PPAR gamma + 0.8228 82.28%
Honey bee toxicity - 0.6590 65.90%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9585 95.85%

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 99.35% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.29% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.30% 95.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.74% 94.45%
CHEMBL2581 P07339 Cathepsin D 91.69% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.49% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.18% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.91% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.81% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.01% 89.00%
CHEMBL5028 O14672 ADAM10 84.99% 97.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.30% 95.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.89% 96.77%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.24% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.81% 100.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.66% 86.92%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.60% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.97% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 80.60% 91.19%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.17% 95.00%

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.
Carpolobia alba

Cross-Links

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PubChem 163027092
LOTUS LTS0145044
wikiData Q105181878