Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11176
- Core Entity Id
- 15588
- Source Entity Count
- 1
- Preferred Name
- Aquaticoside b
- Name En
- Pubchem Id
- 21579243
- Smiles Canonical
- CC1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)COC(=O)C4=CC=C(C=C4)O)O)O)O)O
- Molecular Formula
- C23H28O12
- Molecular Weight
- 496.4650
- Inchikey
- MFWOJWBKCUMOEM-NDDURLOJSA-N
- Inchi
- InChI=1S/C23H28O12/c1-9-14(25)6-12-13(20(29)30)7-33-22(16(9)12)35-23-19(28)18(27)17(26)15(34-23)8-32-21(31)10-2-4-11(24)5-3-10/h2-5,7,9,12,14-19,22-28H,6,8H2,1H3,(H,29,30)/t9-,12-,14+,15-,16-,17-,18+,19-,22+,23+/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC=C(C=C4)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.6689
- Num H Donors
- 6
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aquaticoside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aquaticoside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
aquaticoside b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016535
Tcmid
1539
Pub Chem
21579243
Tcmbank
TCMBANKIN039717
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H28O12/c1-9-14(25)6-12-13(20(29)30)7-33-22(16(9)12)35-23-19(28)18(27)17(26)15(34-23)8-32-21(31)10-2-4-11(24)5-3-10/h2-5,7,9,12,14-19,22-28H,6,8H2,1H3,(H,29,30)/t9-,12-,14+,15-,16-,17-,18+,19-,22+,23+/m1/s1
Mol Wt
496.4650000000002
Smiles
CC1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)COC(=O)C4=CC=C(C=C4)O)O)O)O)O
Mol Log P
-0.6689
In Ch Ikey
MFWOJWBKCUMOEM-NDDURLOJSA-N
Mol2 Path
/TCM_database/2007_3d_all/01539.mol2
Reference
3833
Num Hdonors
6
Drug Likeness
0.273
Num Hacceptors
11
Isomeric Smiles
C[C@@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC=C(C=C4)O)O)O)O)O
Canonical Smiles
CC1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)COC(=O)C4=CC=C(C=C4)O)O)O)O)O
Molecular Formula
C23H28O12
Molecular Formula
C23H28O12
Num Rotatable Bonds
6