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
- 7804
- Core Entity Id
- 11850
- Source Entity Count
- 1
- Preferred Name
- 6-o-acetylajugol
- Name En
- Pubchem Id
- 10596537
- Smiles Canonical
- CC(=O)OC1CC(C2C1C=COC2OC3C(C(C(C(O3)CO)O)O)O)(C)O
- Molecular Formula
- C17H26O10
- Molecular Weight
- 390.3850
- Inchikey
- WEXQOMZVOZSANG-MUIWGTDSSA-N
- Inchi
- InChI=1S/C17H26O10/c1-7(19)25-9-5-17(2,23)11-8(9)3-4-24-15(11)27-16-14(22)13(21)12(20)10(6-18)26-16/h3-4,8-16,18,20-23H,5-6H2,1-2H3/t8-,9+,10+,11+,12+,13-,14+,15-,16-,17-/m0/s1
- Isomeric Smiles
- CC(=O)O[C@@H]1C[C@]([C@@H]2[C@H]1C=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(C)O
- Cas Id
- Ob Score
- Mol Logp
- -2.0083
- Num H Donors
- 5
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3400
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-o-acetylajugol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-o-acetylajugol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-o-acetylajugol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012592
Npass
NPC10188
Tcmid
308
Pub Chem
10596537
Tcmbank
TCMBANKIN028628
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H26O10/c1-7(19)25-9-5-17(2,23)11-8(9)3-4-24-15(11)27-16-14(22)13(21)12(20)10(6-18)26-16/h3-4,8-16,18,20-23H,5-6H2,1-2H3/t8-,9+,10+,11+,12+,13-,14+,15-,16-,17-/m0/s1
Mol Wt
390.3850000000001
Smiles
CC(=O)OC1CC(C2C1C=COC2OC3C(C(C(C(O3)CO)O)O)O)(C)O
Mol Log P
-2.008299999999998
In Ch Ikey
WEXQOMZVOZSANG-MUIWGTDSSA-N
Num Hdonors
5
Drug Likeness
0.34
Num Hacceptors
10
Isomeric Smiles
CC(=O)O[C@@H]1C[C@]([C@@H]2[C@H]1C=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(C)O
Canonical Smiles
CC(=O)OC1CC(C2C1C=COC2OC3C(C(C(C(O3)CO)O)O)O)(C)O
Molecular Weight
390.4 g/mol
Molecular Formula
C17H26O10
Molecular Formula
C17H26O10
Num Rotatable Bonds
4