saikosaponin D

ID: ALA3586100

PubChem CID: 122180085

Max Phase: Preclinical

Molecular Formula: C42H68O13

Molecular Weight: 780.99

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O

Standard InChI: InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1

Standard InChI Key: KYWSCMDFVARMPN-FJEKRRBQSA-N

Molfile:

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M  END

Natural Product: Yes	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 780.99	Molecular Weight (Monoisotopic): 780.4660	AlogP: 1.78	#Rotatable Bonds: 6
Polar Surface Area: 207.99	Molecular Species: NEUTRAL	HBA: 13	HBD: 8
#RO5 Violations: 3	HBA (Lipinski): 13	HBD (Lipinski): 8	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.95	CX Basic pKa: ┄	CX LogP: 1.40	CX LogD: 1.40
Aromatic Rings: ┄	Heavy Atoms: 55	QED Weighted: 0.14	Np Likeness Score: 3.00

References

1. De Ford C, Calderón C, Sehgal P, Fedosova NU, Murillo R, Olesen C, Nissen P, Møller JV, Merfort I.. (2015) Discovery of Tricyclic Clerodane Diterpenes as Sarco/Endoplasmic Reticulum Ca(2+)-ATPase Inhibitors and Structure-Activity Relationships., 78 (6): [PMID:25993619] [10.1021/acs.jnatprod.5b00062]

saikosaponin D

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source