Sarcocrassocolide D

Details

• Internal ID: c01b7f4c-ffee-4730-8375-3729f3ebd41d
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (1R,2S,4R,8S,10E,15S)-2-hydroxy-1,10-dimethyl-5,14-dimethylidene-7,18-dioxatricyclo[13.2.1.04,8]octadec-10-en-6-one
• SMILES (Canonical): CC1=CCCC(=C)C2CCC(O2)(C(CC3C(C1)OC(=O)C3=C)O)C
• SMILES (Isomeric): C/C/1=C\CCC(=C)[C@@H]2CC[C@@](O2)([C@H](C[C@H]3[C@H](C1)OC(=O)C3=C)O)C
• InChI: InChI=1S/C20H28O4/c1-12-6-5-7-13(2)16-8-9-20(4,24-16)18(21)11-15-14(3)19(22)23-17(15)10-12/h6,15-18,21H,2-3,5,7-11H2,1,4H3/b12-6+/t15-,16+,17+,18+,20-/m1/s1
• InChI Key: HNHDPFYELJZTEZ-ADDMBWQFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₄
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.19875937 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.46
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• CHEMBL599219

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9844	98.44%
Caco-2	+	0.5572	55.72%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7173	71.73%
OATP2B1 inhibitior	-	0.8627	86.27%
OATP1B1 inhibitior	+	0.9049	90.49%
OATP1B3 inhibitior	+	0.8919	89.19%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6071	60.71%
BSEP inhibitior	-	0.7894	78.94%
P-glycoprotein inhibitior	-	0.7150	71.50%
P-glycoprotein substrate	-	0.8276	82.76%
CYP3A4 substrate	+	0.6407	64.07%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8358	83.58%
CYP3A4 inhibition	-	0.8053	80.53%
CYP2C9 inhibition	-	0.9081	90.81%
CYP2C19 inhibition	-	0.8495	84.95%
CYP2D6 inhibition	-	0.9412	94.12%
CYP1A2 inhibition	+	0.5061	50.61%
CYP2C8 inhibition	+	0.4757	47.57%
CYP inhibitory promiscuity	-	0.9659	96.59%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5260	52.60%
Eye corrosion	-	0.9848	98.48%
Eye irritation	-	0.9210	92.10%
Skin irritation	+	0.5721	57.21%
Skin corrosion	-	0.8941	89.41%
Ames mutagenesis	-	0.6719	67.19%
Human Ether-a-go-go-Related Gene inhibition	-	0.3908	39.08%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.6711	67.11%
skin sensitisation	-	0.7638	76.38%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.6127	61.27%
Acute Oral Toxicity (c)	III	0.4644	46.44%
Estrogen receptor binding	+	0.8344	83.44%
Androgen receptor binding	+	0.5999	59.99%
Thyroid receptor binding	+	0.5876	58.76%
Glucocorticoid receptor binding	+	0.9357	93.57%
Aromatase binding	+	0.6940	69.40%
PPAR gamma	+	0.5684	56.84%
Honey bee toxicity	-	0.8121	81.21%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9777	97.77%

Targets

Proven Targets:

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	95.95%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.28%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.03%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.86%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.52%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.88%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.54%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.76%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.48%	86.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.38%	96.61%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.41%	93.03%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	84.13%	96.00%
CHEMBL1871	P10275	Androgen Receptor	82.50%	96.43%
CHEMBL221	P23219	Cyclooxygenase-1	81.82%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.29%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.64%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.58%	95.50%

Plants that contains it

• Acanthosyris spinescens
• Agrimonia eupatoria
• Alluaudia humbertii
• Alstonia lanceolifera
• Campanula medium
• Echinops spinosissimus
• Eruca vesicaria
• Euphorbia nivulia
• Gleditsia triacanthos
• Hedyotis lawsoniae
• Hemionitis tenuifolia
• Humboldtia laurifolia
• Hyalosperma glutinosum
• Ilex macropoda
• Lycium cestroides
• Lycopodiella cernua
• Magnolia salicifolia
• Paepalanthus hilairei
• Pieris formosa
• Pterocaulon alopecuroides
• Rhabdodendron amazonicum
• Selaginella uncinata
• Senna siamea
• Seriphidium caerulescens subsp. caerulescens
• Sloanea zuliaensis
• Tetracera rosiflora
• Teucrium montanum
• Tillandsia fragrans
• Uvariopsis tripetala

Cross-Links

• PubChem: 46233452
• NPASS: NPC208886
• LOTUS: LTS0256752
• wikiData: Q105030869