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
- 7443
- Core Entity Id
- 11454
- Source Entity Count
- 1
- Preferred Name
- 6'-acetyl asperuloside
- Name En
- Pubchem Id
- 5315522
- Smiles Canonical
- CC(=O)OCC1=CC2C3C1C(OC=C3C(=O)O2)CC(=O)OC4C(C(C(C(O4)CO)O)O)O
- Molecular Formula
- C20H24O12
- Molecular Weight
- 456.4000
- Inchikey
- IJMNMNWTGAYYJM-NHZGYQGJSA-N
- Inchi
- InChI=1S/C20H24O12/c1-7(22)28-5-8-2-11-15-9(19(27)30-11)6-29-10(14(8)15)3-13(23)32-20-18(26)17(25)16(24)12(4-21)31-20/h2,6,10-12,14-18,20-21,24-26H,3-5H2,1H3/t10-,11?,12+,14?,15?,16+,17-,18+,20-/m0/s1
- Isomeric Smiles
- CC(=O)OCC1=CC2C3C1[C@@H](OC=C3C(=O)O2)CC(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.3368
- Num H Donors
- 4
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1900
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6'-acetyl asperuloside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6'-acetyl asperuloside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6'-acetyl asperuloside
Role
preferred
Source
HERB_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012167
Npass
NPC296037
Tcmid
325
Pub Chem
5315522
Tcmbank
TCMBANKIN033868
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H24O12/c1-7(22)28-5-8-2-11-15-9(19(27)30-11)6-29-10(14(8)15)3-13(23)32-20-18(26)17(25)16(24)12(4-21)31-20/h2,6,10-12,14-18,20-21,24-26H,3-5H2,1H3/t10-,11?,12+,14?,15?,16+,17-,18+,20-/m0/s1
Mol Wt
456.4000000000001
Smiles
CC(=O)OCC1=CC2C3C1C(OC=C3C(=O)O2)CC(=O)OC4C(C(C(C(O4)CO)O)O)O
Mol Log P
-2.336799999999997
In Ch Ikey
IJMNMNWTGAYYJM-NHZGYQGJSA-N
Num Hdonors
4
Drug Likeness
0.19
Num Hacceptors
12
Isomeric Smiles
CC(=O)OCC1=CC2C3C1[C@@H](OC=C3C(=O)O2)CC(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Canonical Smiles
CC(=O)OCC1=CC2C3C1C(OC=C3C(=O)O2)CC(=O)OC4C(C(C(C(O4)CO)O)O)O
Molecular Formula
C20H24O12
Molecular Formula
C20H24O12
Num Rotatable Bonds
6