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
- 7849
- Core Entity Id
- 11899
- Source Entity Count
- 1
- Preferred Name
- 6'-o-beta-apiofuranosylsweroside
- Name En
- Pubchem Id
- 85236002
- Smiles Canonical
- C=CC1C2CCOC(=O)C2=COC1OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O
- Molecular Formula
- C21H30O13
- Molecular Weight
- 490.4580
- Inchikey
- JNPXCTROEJQHKD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H30O13/c1-2-9-10-3-4-29-17(27)11(10)5-30-18(9)34-19-15(25)14(24)13(23)12(33-19)6-31-20-16(26)21(28,7-22)8-32-20/h2,5,9-10,12-16,18-20,22-26,28H,1,3-4,6-8H2
- Isomeric Smiles
- C=CC1C2CCOC(=O)C2=COC1OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -3.1267
- Num H Donors
- 6
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6'-o-beta-apiofuranosylsweroside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6'-o-beta-apiofuranosylsweroside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6'-o-β-apiofuranosylsweroside
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
6'-o-β-apiofuranosylsweroside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012636
Tcmid
1517
Pub Chem
85236002
Tcmbank
TCMBANKIN046387
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H30O13/c1-2-9-10-3-4-29-17(27)11(10)5-30-18(9)34-19-15(25)14(24)13(23)12(33-19)6-31-20-16(26)21(28,7-22)8-32-20/h2,5,9-10,12-16,18-20,22-26,28H,1,3-4,6-8H2
Mol Wt
490.4580000000003
Smiles
C=CC1C2CCOC(=O)C2=COC1OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O
Mol Log P
-3.126699999999996
In Ch Ikey
JNPXCTROEJQHKD-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/01517.mol2
Reference
3926
Num Hdonors
6
Drug Likeness
0.155
Num Hacceptors
13
Isomeric Smiles
C=CC1C2CCOC(=O)C2=COC1OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O
Canonical Smiles
C=CC1C2CCOC(=O)C2=COC1OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O
Molecular Formula
C21H30O13
Molecular Formula
C21H30O13
Num Rotatable Bonds
7