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Conocurvone

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 ec70c182-5f91-47bf-aaa1-cead80edccf4
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name (3R)-8,9-bis[(3R)-9-hydroxy-3-methyl-3-(4-methylpent-3-enyl)-7,10-dioxobenzo[f]chromen-8-yl]-3-methyl-3-(4-methylpent-3-enyl)benzo[f]chromene-7,10-dione
SMILES (Canonical) CC(=CCCC1(C=CC2=C(O1)C=CC3=C2C(=O)C(=C(C3=O)C4=C(C(=O)C5=C(C4=O)C=CC6=C5C=CC(O6)(C)CCC=C(C)C)O)C7=C(C(=O)C8=C(C7=O)C=CC9=C8C=CC(O9)(C)CCC=C(C)C)O)C)C
SMILES (Isomeric) CC(=CCC[C@@]1(C=CC2=C(O1)C=CC3=C2C(=O)C(=C(C3=O)C4=C(C(=O)C5=C(C4=O)C=CC6=C5C=C[C@@](O6)(C)CCC=C(C)C)O)C7=C(C(=O)C8=C(C7=O)C=CC9=C8C=C[C@@](O9)(C)CCC=C(C)C)O)C)C
InChI InChI=1S/C60H56O11/c1-31(2)13-10-25-58(7)28-22-34-40(69-58)19-16-37-43(34)53(64)47(49-52(63)39-18-21-42-36(45(39)55(66)57(49)68)24-30-60(9,71-42)27-12-15-33(5)6)46(50(37)61)48-51(62)38-17-20-41-35(44(38)54(65)56(48)67)23-29-59(8,70-41)26-11-14-32(3)4/h13-24,28-30,67-68H,10-12,25-27H2,1-9H3/t58-,59-,60-/m1/s1
InChI Key IJDNMADFCZSLQD-UPMPAGDASA-N
Popularity 9 references in papers

Physical and Chemical Properties

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Molecular Formula C60H56O11
Molecular Weight 953.10 g/mol
Exact Mass 952.38226260 g/mol
Topological Polar Surface Area (TPSA) 171.00 Ų
XlogP 12.10
Atomic LogP (AlogP) 12.88
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 11

Synonyms

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Conocurvon
149572-31-6
NSC650891
CHEBI:3861
NSC 650891
NSC-650891
[8,8':9',8''-Ter-3H-naphtho[2,1-b]pyran]-7,7',7'',10,10',10''-hexone, 9,9''-dihydroxy-3,3',3''-trimethyl-3,3',3''-tris(4-methyl-3-penten-1-yl)-, (3R,3'R,3''R)-
(3R,3'R,3''R)-9,9''-Dihydroxy-3,3',3''-trimethyl-3,3',3''-tris(4-methyl-3-penten-1-yl)[8,8':9',8''-ter-3H-naphtho[2,1-b]pyran]-7,7',7'',10,10',10''-hexone
(8,8':9',8''-Ter-3H-naphtho(2,1-b)pyran)-7,7',7'',10,10',10''-hexone, 9,9''-dihydroxy-3,3',3''-trimethyl-3,3',3''-tris(4-methyl-3-pentenyl)-, (3R,3'R,3''R)-
(+)-Conocurvone
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Conocurvone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9824 98.24%
Caco-2 - 0.8565 85.65%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.7702 77.02%
OATP2B1 inhibitior + 0.5733 57.33%
OATP1B1 inhibitior + 0.7881 78.81%
OATP1B3 inhibitior + 0.9246 92.46%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9871 98.71%
P-glycoprotein inhibitior + 0.7795 77.95%
P-glycoprotein substrate - 0.5978 59.78%
CYP3A4 substrate + 0.6139 61.39%
CYP2C9 substrate - 0.8067 80.67%
CYP2D6 substrate - 0.8366 83.66%
CYP3A4 inhibition - 0.7023 70.23%
CYP2C9 inhibition + 0.5710 57.10%
CYP2C19 inhibition - 0.6541 65.41%
CYP2D6 inhibition - 0.8828 88.28%
CYP1A2 inhibition - 0.6528 65.28%
CYP2C8 inhibition - 0.6294 62.94%
CYP inhibitory promiscuity - 0.5525 55.25%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6156 61.56%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.8968 89.68%
Skin irritation - 0.7177 71.77%
Skin corrosion - 0.9187 91.87%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7835 78.35%
Micronuclear - 0.7100 71.00%
Hepatotoxicity + 0.5678 56.78%
skin sensitisation - 0.7626 76.26%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity + 0.7331 73.31%
Acute Oral Toxicity (c) III 0.6104 61.04%
Estrogen receptor binding + 0.8336 83.36%
Androgen receptor binding + 0.6951 69.51%
Thyroid receptor binding + 0.6221 62.21%
Glucocorticoid receptor binding + 0.7351 73.51%
Aromatase binding + 0.5888 58.88%
PPAR gamma + 0.7581 75.81%
Honey bee toxicity - 0.8091 80.91%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9895 98.95%

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 98.96% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.13% 98.95%
CHEMBL240 Q12809 HERG 96.91% 89.76%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.92% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 93.84% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.26% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.23% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.32% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.81% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 82.93% 95.93%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.92% 90.71%
CHEMBL4208 P20618 Proteasome component C5 82.16% 90.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.50% 100.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.10% 96.67%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.67% 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.
Conospermum incurvum

Cross-Links

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PubChem 135412596
LOTUS LTS0142176
wikiData Q27106216