Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7792
- Core Entity Id
- 11837
- Source Entity Count
- 1
- Preferred Name
- 6-o-(3,4,5-trimethoxybenzoyl)-ajugol
- Name En
- Pubchem Id
- 21579223
- Smiles Canonical
- CC1(CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C4=CC(=C(C(=C4)OC)OC)OC)O
- Molecular Formula
- C25H34O13
- Molecular Weight
- 542.5340
- Inchikey
- ISDOCUIPMQVNLK-XIHNPPHFSA-N
- Inchi
- InChI=1S/C25H34O13/c1-25(31)9-15(36-22(30)11-7-13(32-2)21(34-4)14(8-11)33-3)12-5-6-35-23(17(12)25)38-24-20(29)19(28)18(27)16(10-26)37-24/h5-8,12,15-20,23-24,26-29,31H,9-10H2,1-4H3/t12-,15+,16+,17+,18+,19-,20+,23-,24-,25-/m0/s1
- Isomeric Smiles
- C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)C4=CC(=C(C(=C4)OC)OC)OC)O
- Cas Id
- Ob Score
- Mol Logp
- -0.6886
- Num H Donors
- 5
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-o-(3,4,5-trimethoxybenzoyl)-ajugol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-o-(3,4,5-trimethoxybenzoyl)-ajugol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-o-(3,4,5-trimethoxybenzoyl)-ajugol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012579
Tcmid
21878
Pub Chem
21579223
Tcmbank
TCMBANKIN044345
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H34O13/c1-25(31)9-15(36-22(30)11-7-13(32-2)21(34-4)14(8-11)33-3)12-5-6-35-23(17(12)25)38-24-20(29)19(28)18(27)16(10-26)37-24/h5-8,12,15-20,23-24,26-29,31H,9-10H2,1-4H3/t12-,15+,16+,17+,18+,19-,20+,23-,24-,25-/m0/s1
Mol Wt
542.5340000000003
Smiles
CC1(CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C4=CC(=C(C(=C4)OC)OC)OC)O
Mol Log P
-0.6885999999999992
In Ch Ikey
ISDOCUIPMQVNLK-XIHNPPHFSA-N
Mol2 Path
/TCM_database/2007_3d_all/21894.mol2
Reference
3817
Num Hdonors
5
Drug Likeness
0.261
Num Hacceptors
13
Isomeric Smiles
C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)C4=CC(=C(C(=C4)OC)OC)OC)O
Canonical Smiles
CC1(CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C4=CC(=C(C(=C4)OC)OC)OC)O
Molecular Formula
C25H34O13
Molecular Formula
C25H34O13
Num Rotatable Bonds
8