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
- 33866
- Core Entity Id
- 40841
- Source Entity Count
- 1
- Preferred Name
- Staphylionoside i
- Name En
- Pubchem Id
- 11774473
- Smiles Canonical
- CC(C=CC1(C(CC(CC1(C)O)O)(C)C)OC)OC2C(C(C(C(O2)CO)O)O)O
- Molecular Formula
- C20H36O9
- Molecular Weight
- 420.4990
- Inchikey
- QETQFUJASMVKNP-KTADMUSHSA-N
- Inchi
- InChI=1S/C20H36O9/c1-11(28-17-16(25)15(24)14(23)13(10-21)29-17)6-7-20(27-5)18(2,3)8-12(22)9-19(20,4)26/h6-7,11-17,21-26H,8-10H2,1-5H3/b7-6+/t11-,12-,13+,14+,15-,16+,17+,19+,20+/m0/s1
- Isomeric Smiles
- C[C@@H](/C=C/[C@@]1([C@](C[C@H](CC1(C)C)O)(C)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.9353
- Num H Donors
- 6
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3000
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Staphylionoside i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Staphylionoside i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
staphylionoside i
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044718
Tcmid
20256
Pub Chem
11774473
Tcmbank
TCMBANKIN048944
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H36O9/c1-11(28-17-16(25)15(24)14(23)13(10-21)29-17)6-7-20(27-5)18(2,3)8-12(22)9-19(20,4)26/h6-7,11-17,21-26H,8-10H2,1-5H3/b7-6+/t11-,12-,13+,14+,15-,16+,17+,19+,20+/m0/s1
Mol Wt
420.4990000000001
Smiles
CC(C=CC1(C(CC(CC1(C)O)O)(C)C)OC)OC2C(C(C(C(O2)CO)O)O)O
Mol Log P
-0.9352999999999982
In Ch Ikey
QETQFUJASMVKNP-KTADMUSHSA-N
Mol2 Path
/TCM_database/2007_3d_all/20272.mol2
Reference
4478
Num Hdonors
6
Drug Likeness
0.3
Num Hacceptors
9
Isomeric Smiles
C[C@@H](/C=C/[C@@]1([C@](C[C@H](CC1(C)C)O)(C)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Canonical Smiles
CC(C=CC1(C(CC(CC1(C)O)O)(C)C)OC)OC2C(C(C(C(O2)CO)O)O)O
Molecular Weight
420.5 g/mol
Molecular Formula
C20H36O9
Molecular Formula
C20H36O9
Num Rotatable Bonds
6