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
- 33859
- Core Entity Id
- 40832
- Source Entity Count
- 1
- Preferred Name
- Staphylionoside a
- Name En
- Pubchem Id
- 102351256
- Smiles Canonical
- CC1=C(C(CC(C1=O)O)(C)C)C=CC(C)OC2C(C(C(C(O2)CO)O)O)O
- Molecular Formula
- C19H30O8
- Molecular Weight
- 386.4410
- Inchikey
- ZZMRRHANYHOIDL-RXZGHDNNSA-N
- Inchi
- InChI=1S/C19H30O8/c1-9(26-18-17(25)16(24)15(23)13(8-20)27-18)5-6-11-10(2)14(22)12(21)7-19(11,3)4/h5-6,9,12-13,15-18,20-21,23-25H,7-8H2,1-4H3/b6-5-/t9-,12-,13+,15+,16-,17+,18+/m0/s1
- Isomeric Smiles
- CC1=C(C(C[C@@H](C1=O)O)(C)C)/C=C\[C@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.5760
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Staphylionoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Staphylionoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
staphylionoside a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044710
Npass
NPC69317
Tcmid
20248
Pub Chem
102351256
Tcmbank
TCMBANKIN037212
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H30O8/c1-9(26-18-17(25)16(24)15(23)13(8-20)27-18)5-6-11-10(2)14(22)12(21)7-19(11,3)4/h5-6,9,12-13,15-18,20-21,23-25H,7-8H2,1-4H3/b6-5-/t9-,12-,13+,15+,16-,17+,18+/m0/s1
Mol Wt
386.4410000000001
Smiles
CC1=C(C(CC(C1=O)O)(C)C)C=CC(C)OC2C(C(C(C(O2)CO)O)O)O
Mol Log P
-0.5759999999999996
In Ch Ikey
ZZMRRHANYHOIDL-RXZGHDNNSA-N
Mol2 Path
/TCM_database/2007_3d_all/20264.mol2
Reference
4478
Num Hdonors
5
Drug Likeness
0.423
Num Hacceptors
8
Isomeric Smiles
CC1=C(C(C[C@@H](C1=O)O)(C)C)/C=C\[C@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Canonical Smiles
CC1=C(C(CC(C1=O)O)(C)C)C=CC(C)OC2C(C(C(C(O2)CO)O)O)O
Molecular Weight
386.4 g/mol
Molecular Formula
C19H30O8
Molecular Formula
C19H30O8
Num Rotatable Bonds
5