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Sanguisorbigenin

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 26af13ac-7d4a-47b8-89c7-817d4ef92932
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylic acid
SMILES (Canonical) CC1=C(C2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1)C(=O)O)C)C)(C)C)O)C)C
SMILES (Isomeric) CC1=C([C@H]2C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC1)C(=O)O)C)C)(C)C)O)C)C
InChI InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,21-24,31H,9-17H2,1-7H3,(H,32,33)/t21-,22+,23-,24-,27-,28+,29+,30-/m0/s1
InChI Key HKJOHXSLBNLQHF-OXLNSTONSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H46O3
Molecular Weight 454.70 g/mol
Exact Mass 454.34469533 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 6.10
Atomic LogP (AlogP) 7.15
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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6812-98-2
3beta-Hydroxyurs-12,19-dien-28-oic acid
DTXSID901269517
HY-N8151
AKOS040762297
MS-28284
CS-0140209
E88926
(3beta)-3-Hydroxyursa-12,19-dien-28-oic acid
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylic acid

2D Structure

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2D Structure of Sanguisorbigenin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9972 99.72%
Caco-2 + 0.5959 59.59%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.8699 86.99%
OATP2B1 inhibitior - 0.7172 71.72%
OATP1B1 inhibitior + 0.9040 90.40%
OATP1B3 inhibitior + 0.9479 94.79%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.6000 60.00%
BSEP inhibitior + 0.9327 93.27%
P-glycoprotein inhibitior - 0.8226 82.26%
P-glycoprotein substrate - 0.8353 83.53%
CYP3A4 substrate + 0.6733 67.33%
CYP2C9 substrate - 0.8404 84.04%
CYP2D6 substrate - 0.8509 85.09%
CYP3A4 inhibition - 0.8695 86.95%
CYP2C9 inhibition - 0.9071 90.71%
CYP2C19 inhibition - 0.9025 90.25%
CYP2D6 inhibition - 0.9485 94.85%
CYP1A2 inhibition - 0.9169 91.69%
CYP2C8 inhibition + 0.4735 47.35%
CYP inhibitory promiscuity - 0.9046 90.46%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5962 59.62%
Eye corrosion - 0.9948 99.48%
Eye irritation - 0.9050 90.50%
Skin irritation + 0.6328 63.28%
Skin corrosion - 0.9644 96.44%
Ames mutagenesis - 0.8700 87.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5324 53.24%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.6209 62.09%
skin sensitisation + 0.5630 56.30%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.7977 79.77%
Acute Oral Toxicity (c) III 0.8316 83.16%
Estrogen receptor binding + 0.7798 77.98%
Androgen receptor binding + 0.7239 72.39%
Thyroid receptor binding + 0.6603 66.03%
Glucocorticoid receptor binding + 0.8389 83.89%
Aromatase binding + 0.7628 76.28%
PPAR gamma + 0.6323 63.23%
Honey bee toxicity - 0.8885 88.85%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9956 99.56%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.43% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.40% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 88.18% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.47% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.07% 91.11%
CHEMBL2581 P07339 Cathepsin D 85.93% 98.95%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.89% 93.00%
CHEMBL340 P08684 Cytochrome P450 3A4 84.05% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.26% 100.00%
CHEMBL5028 O14672 ADAM10 81.60% 97.50%

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.
Sanguisorba officinalis

Cross-Links

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PubChem 101967102
NPASS NPC173928
LOTUS LTS0158817
wikiData Q105029698