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
- 11175
- Core Entity Id
- 15587
- Source Entity Count
- 1
- Preferred Name
- Aquaticoside a
- Name En
- Pubchem Id
- 21579242
- Smiles Canonical
- CC1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)COC(=O)C4=CC=CC=C4)O)O)O)O
- Molecular Formula
- C23H28O11
- Molecular Weight
- 480.4660
- Inchikey
- ZNNVCFZOBVEZBI-UHUUVRPWSA-N
- Inchi
- InChI=1S/C23H28O11/c1-10-14(24)7-12-13(20(28)29)8-32-22(16(10)12)34-23-19(27)18(26)17(25)15(33-23)9-31-21(30)11-5-3-2-4-6-11/h2-6,8,10,12,14-19,22-27H,7,9H2,1H3,(H,28,29)/t10-,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=CC=C4)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.3745
- Num H Donors
- 5
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3360
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aquaticoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aquaticoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
aquaticoside a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016534
Tcmid
1538
Pub Chem
21579242
Tcmbank
TCMBANKIN037868
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H28O11/c1-10-14(24)7-12-13(20(28)29)8-32-22(16(10)12)34-23-19(27)18(26)17(25)15(33-23)9-31-21(30)11-5-3-2-4-6-11/h2-6,8,10,12,14-19,22-27H,7,9H2,1H3,(H,28,29)/t10-,12-,14+,15-,16-,17-,18+,19-,22+,23+/m1/s1
Mol Wt
480.4660000000002
Smiles
CC1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)COC(=O)C4=CC=CC=C4)O)O)O)O
Mol Log P
-0.3745000000000001
In Ch Ikey
ZNNVCFZOBVEZBI-UHUUVRPWSA-N
Mol2 Path
/TCM_database/2007_3d_all/01538.mol2
Reference
3833
Num Hdonors
5
Drug Likeness
0.336
Num Hacceptors
10
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=CC=C4)O)O)O)O
Canonical Smiles
CC1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)COC(=O)C4=CC=CC=C4)O)O)O)O
Molecular Formula
C23H28O11
Molecular Formula
C23H28O11
Num Rotatable Bonds
6