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Austalide 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 622ad6c8-b454-4988-91db-f43c9e5cc1f4
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
IUPAC Name [(1R,2R,4S,16R,17S,18R,20S)-18-acetyloxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.01,17.04,16.06,14.08,12]tricosa-6(14),7,12-trien-2-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H38O11/c1-14-18-13-36-25(33)22(18)24(34-8)17-10-19-27(6,39-23(14)17)11-21(38-16(3)32)30-26(4,5)40-29(35-9,41-30)12-20(28(19,30)7)37-15(2)31/h19-21H,10-13H2,1-9H3/t19-,20+,21+,27-,28-,29-,30+/m0/s1
InChI Key CSYWTGORJHMPOT-NBXIOWKLSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C30H38O11
Molecular Weight 574.60 g/mol
Exact Mass 574.24141202 g/mol
Topological Polar Surface Area (TPSA) 125.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 3.53
H-Bond Acceptor 11
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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81543-03-5
C1214Z28QJ
5H-3,5a-Epoxy-12H-furo(3,4-i)oxepino(4,3-a)xanthen-12-one, 1,6-bis(acetyloxy)-1,2,3,6,7,7a,10,14,14a,14b-decahydro-3,13-dimethoxy-5,5,7a,9,14b-pentamethyl-, (1R,3S,5aR,6R,7aS,14aR,14bS)-
UNII-C1214Z28QJ
CHEBI:172748
DTXSID301098766
(1R,3S,5aR,6R,7aS,14aR,14bS)-1,6-Bis(acetyloxy)-1,2,3,6,7,7a,10,14,14a,14b-decahydro-3,13-dimethoxy-5,5,7a,9,14b-pentamethyl-5H-3,5a-epoxy-12H-furo[3,4-i]oxepino[4,3-a]xanthen-12-one
[(1R,2R,4S,16R,17S,18R,20S)-18-acetyloxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.01,17.04,16.06,14.08,12]tricosa-6(14),7,12-trien-2-yl] acetate
12H-3,5A-EPOXY-5H-FURO(3,4-I)OXEPINO(4,3-A)XANTHEN-12-ONE, 1,6-BIS(ACETYLOXY)-1,2,3,6,7,7A,10,14,14A,14B-DECAHYDRO-3,13-DIMETHOXY-5,5,7A,9,14B-PENTAMETHYL-, (1R-(1.ALPHA.,3.BETA.,5A.BETA.,6.ALPHA.,7A.BETA.,14A.BETA.,14B.ALPHA.))-
12H-3,5a-Epoxy-5H-furo(3,4-i)oxepino(4,3-a)xanthen-12-one, 1,6-bis(acetyloxy)-1,2,3,6,7,7a,10,14,14a,14b-decahydro-3,13-dimethoxy-5,5,7a,9,14b-pentamethyl-, (1R-(1alpha,3beta,5abeta,6alpha,7abeta,14abeta,14balpha))-

2D Structure

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2D Structure of Austalide C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9875 98.75%
Caco-2 - 0.6885 68.85%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7338 73.38%
OATP2B1 inhibitior - 0.8586 85.86%
OATP1B1 inhibitior + 0.8658 86.58%
OATP1B3 inhibitior + 0.9213 92.13%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9801 98.01%
P-glycoprotein inhibitior + 0.7963 79.63%
P-glycoprotein substrate - 0.5461 54.61%
CYP3A4 substrate + 0.6887 68.87%
CYP2C9 substrate - 0.8052 80.52%
CYP2D6 substrate - 0.8584 85.84%
CYP3A4 inhibition + 0.5000 50.00%
CYP2C9 inhibition - 0.7717 77.17%
CYP2C19 inhibition - 0.6408 64.08%
CYP2D6 inhibition - 0.8990 89.90%
CYP1A2 inhibition - 0.6697 66.97%
CYP2C8 inhibition + 0.6981 69.81%
CYP inhibitory promiscuity - 0.8106 81.06%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5854 58.54%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.8362 83.62%
Skin irritation - 0.8298 82.98%
Skin corrosion - 0.9429 94.29%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.6200 62.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8095 80.95%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity + 0.4888 48.88%
Acute Oral Toxicity (c) III 0.4244 42.44%
Estrogen receptor binding + 0.8451 84.51%
Androgen receptor binding + 0.7322 73.22%
Thyroid receptor binding + 0.6484 64.84%
Glucocorticoid receptor binding + 0.8164 81.64%
Aromatase binding + 0.7821 78.21%
PPAR gamma + 0.7897 78.97%
Honey bee toxicity - 0.7684 76.84%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9945 99.45%

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 97.98% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.58% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.48% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.20% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.79% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.87% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.77% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 90.04% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.80% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.65% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.05% 97.09%
CHEMBL2581 P07339 Cathepsin D 85.43% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.22% 93.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.66% 82.38%
CHEMBL2535 P11166 Glucose transporter 83.59% 98.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.57% 92.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.61% 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 102060393
LOTUS LTS0217383
wikiData Q104969641