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Hativene C

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 60dee6b9-70a0-4cf5-9f5b-1055a9005788
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name [(1R,2S,3S,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5S,6aR)-5-methoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-methylpropanoate
SMILES (Canonical) CC1CC(C2(C(C1(C)C3CC4CC(OC4O3)OC)CC(C(C25CO5)OC(=O)C(C)C)O)COC(=O)C)OC(=O)C
SMILES (Isomeric) C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4C[C@H](O[C@H]4O3)OC)C[C@@H]([C@@H]([C@]25CO5)OC(=O)C(C)C)O)COC(=O)C)OC(=O)C
InChI InChI=1S/C29H44O11/c1-14(2)25(33)40-24-19(32)11-20-27(6,21-9-18-10-23(34-7)39-26(18)38-21)15(3)8-22(37-17(5)31)28(20,12-35-16(4)30)29(24)13-36-29/h14-15,18-24,26,32H,8-13H2,1-7H3/t15-,18+,19+,20-,21+,22+,23+,24+,26-,27+,28+,29-/m1/s1
InChI Key NGGYLLJIBWFQCM-CMCLUWGQSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H44O11
Molecular Weight 568.70 g/mol
Exact Mass 568.28836222 g/mol
Topological Polar Surface Area (TPSA) 139.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.36
H-Bond Acceptor 11
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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CHEMBL2269281

2D Structure

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2D Structure of Hativene C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9554 95.54%
Caco-2 - 0.7639 76.39%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7618 76.18%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8556 85.56%
OATP1B3 inhibitior + 0.8869 88.69%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7259 72.59%
P-glycoprotein inhibitior + 0.7126 71.26%
P-glycoprotein substrate + 0.6255 62.55%
CYP3A4 substrate + 0.6774 67.74%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8622 86.22%
CYP3A4 inhibition + 0.5187 51.87%
CYP2C9 inhibition - 0.7059 70.59%
CYP2C19 inhibition - 0.7682 76.82%
CYP2D6 inhibition - 0.9457 94.57%
CYP1A2 inhibition - 0.9364 93.64%
CYP2C8 inhibition + 0.4743 47.43%
CYP inhibitory promiscuity - 0.9190 91.90%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5119 51.19%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.8930 89.30%
Skin irritation - 0.7414 74.14%
Skin corrosion - 0.9430 94.30%
Ames mutagenesis + 0.5263 52.63%
Human Ether-a-go-go-Related Gene inhibition - 0.5901 59.01%
Micronuclear - 0.6200 62.00%
Hepatotoxicity - 0.5608 56.08%
skin sensitisation - 0.8443 84.43%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.7036 70.36%
Acute Oral Toxicity (c) I 0.6009 60.09%
Estrogen receptor binding + 0.8252 82.52%
Androgen receptor binding + 0.7048 70.48%
Thyroid receptor binding - 0.5314 53.14%
Glucocorticoid receptor binding + 0.6912 69.12%
Aromatase binding + 0.7080 70.80%
PPAR gamma + 0.6874 68.74%
Honey bee toxicity - 0.6590 65.90%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6755 67.55%
Fish aquatic toxicity + 0.9610 96.10%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.05% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.42% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.99% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.80% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.76% 85.14%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 95.08% 95.71%
CHEMBL340 P08684 Cytochrome P450 3A4 93.15% 91.19%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 92.72% 98.75%
CHEMBL2581 P07339 Cathepsin D 92.66% 98.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.82% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.21% 97.09%
CHEMBL299 P17252 Protein kinase C alpha 88.73% 98.03%
CHEMBL2413 P32246 C-C chemokine receptor type 1 88.51% 89.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.29% 96.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.25% 92.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.46% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.85% 97.14%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.79% 89.05%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.65% 97.21%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.93% 82.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.66% 86.33%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.58% 97.28%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.24% 94.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.18% 96.77%
CHEMBL2996 Q05655 Protein kinase C delta 83.82% 97.79%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.07% 91.24%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.54% 97.36%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.44% 99.23%

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.
Ajuga iva

Cross-Links

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PubChem 10745609
LOTUS LTS0123146
wikiData Q105178919