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Sarcandrone B

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 b3c18138-54b5-4958-ba9b-85ffef651a18
Taxonomy Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 8-O-methylated flavonoids
IUPAC Name (E)-1-[2,6-dihydroxy-3-[(2R,4R)-7-hydroxy-5,8-dimethoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl]-4-methoxyphenyl]-3-phenylprop-2-en-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H30O8/c1-38-26-17-23(35)30(22(34)15-14-19-10-6-4-7-11-19)31(37)28(26)21-16-25(20-12-8-5-9-13-20)41-33-29(21)27(39-2)18-24(36)32(33)40-3/h4-15,17-18,21,25,35-37H,16H2,1-3H3/b15-14+/t21-,25-/m1/s1
InChI Key VXTGJTRCSRGQGL-INGXWZIVSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C33H30O8
Molecular Weight 554.60 g/mol
Exact Mass 554.19406791 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 6.40
Atomic LogP (AlogP) 6.38
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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1190225-48-9
(E)-1-[2,6-dihydroxy-3-[(2R,4R)-7-hydroxy-5,8-dimethoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl]-4-methoxyphenyl]-3-phenylprop-2-en-1-one
DTXSID101101107
AKOS040762811
FS-10212
(2E)-1-[3-[(2R,4R)-3,4-Dihydro-7-hydroxy-5,8-dimethoxy-2-phenyl-2H-1-benzopyran-4-yl]-2,6-dihydroxy-4-methoxyphenyl]-3-phenyl-2-propen-1-one

2D Structure

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2D Structure of Sarcandrone B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9265 92.65%
Caco-2 - 0.6418 64.18%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5324 53.24%
OATP2B1 inhibitior - 0.8525 85.25%
OATP1B1 inhibitior + 0.8386 83.86%
OATP1B3 inhibitior + 0.9600 96.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9824 98.24%
P-glycoprotein inhibitior + 0.9218 92.18%
P-glycoprotein substrate - 0.7023 70.23%
CYP3A4 substrate + 0.6104 61.04%
CYP2C9 substrate - 0.8085 80.85%
CYP2D6 substrate - 0.8147 81.47%
CYP3A4 inhibition + 0.8001 80.01%
CYP2C9 inhibition + 0.5106 51.06%
CYP2C19 inhibition + 0.7374 73.74%
CYP2D6 inhibition + 0.5748 57.48%
CYP1A2 inhibition + 0.7929 79.29%
CYP2C8 inhibition + 0.8566 85.66%
CYP inhibitory promiscuity + 0.8577 85.77%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5039 50.39%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.8727 87.27%
Skin irritation - 0.7478 74.78%
Skin corrosion - 0.9494 94.94%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9210 92.10%
Micronuclear + 0.7959 79.59%
Hepatotoxicity - 0.5995 59.95%
skin sensitisation - 0.8952 89.52%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.8516 85.16%
Acute Oral Toxicity (c) III 0.3978 39.78%
Estrogen receptor binding + 0.8420 84.20%
Androgen receptor binding + 0.7888 78.88%
Thyroid receptor binding + 0.6723 67.23%
Glucocorticoid receptor binding + 0.8064 80.64%
Aromatase binding - 0.6164 61.64%
PPAR gamma + 0.7975 79.75%
Honey bee toxicity - 0.8378 83.78%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5045 50.45%
Fish aquatic toxicity + 0.9000 90.00%

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 98.52% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.48% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.47% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.51% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.26% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.22% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.20% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.11% 89.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.98% 95.50%
CHEMBL3194 P02766 Transthyretin 87.17% 90.71%
CHEMBL4208 P20618 Proteasome component C5 87.07% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.60% 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.
Sarcandra glabra subsp. brachystachys

Cross-Links

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PubChem 44178629
LOTUS LTS0179980
wikiData Q105298753