Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 52764
- Core Entity Id
- 95775
- Source Entity Count
- 1
- Preferred Name
- 6'-Β-D-Apiofuranosylcistanoside C
- Name En
- Pubchem Id
- 162905800
- Smiles Canonical
- COc1cc(CCOC2OC(COC3OCC(O)(CO)C3O)C(OC(=O)C=Cc3ccc(O)c(O)c3)C(OC3OC(C)C(O)C(O)C3O)C2O)ccc1O
- Molecular Formula
- C35H46O19
- Molecular Weight
- 770.7000
- Inchikey
- RXDDCGCFNNKGCJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C35H46O19/c1-16-25(41)26(42)27(43)33(51-16)54-30-28(44)32(48-10-9-18-4-7-20(38)22(12-18)47-2)52-23(13-49-34-31(45)35(46,14-36)15-50-34)29(30)53-24(40)8-5-17-3-6-19(37)21(39)11-17/h3-8,11-12,16,23,25-34,36-39,41-46H,9-10,13-15H2,1-2H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -1.4000
- Num H Donors
- 10
- Num H Acceptors
- 19
- Num Rotatable Bonds
- 15
- Drug Likeness
- Polar Surface Area
- 293.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6'-Β-D-Apiofuranosylcistanoside C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6'-β-d-apiofuranosylcistanoside c
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Sym Map
SMIT21808
Tcmbank
TCMBANKIN047998
Itcmdb Generated
ITX-INGREDIENT-4405C5CC7931
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)COC4C(C(CO4)(CO)O)O)OCCC5=CC(=C(C=C5)O)OC)O)O)O)O
Version
v2
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/01504.mol2
Reference
2318
Molecular Formula
C35H46O19