IngredientID 8562
7-o-p-hydroxybenzoylovatol 1-o-(6'-o-p-hydroxybenzoyl)-beta-d-glucopyranoside
C29H34O12
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8562
- Core Entity Id
- 12686
- Source Entity Count
- 1
- Preferred Name
- 7-o-p-hydroxybenzoylovatol 1-o-(6'-o-p-hydroxybenzoyl)-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 10582688
- Smiles Canonical
- C=C1C(CC(C1COC2C(C(C(C(O2)COC(=O)C3=CC=C(C=C3)O)O)O)O)CCO)OC(=O)C4=CC=C(C=C4)O
- Molecular Formula
- C29H34O12
- Molecular Weight
- 574.5790
- Inchikey
- YMLXLKGCAAOOHQ-DXHLRWJUSA-N
- Inchi
- InChI=1S/C29H34O12/c1-15-21(18(10-11-30)12-22(15)40-28(37)17-4-8-20(32)9-5-17)13-39-29-26(35)25(34)24(33)23(41-29)14-38-27(36)16-2-6-19(31)7-3-16/h2-9,18,21-26,29-35H,1,10-14H2/t18-,21+,22-,23+,24+,25-,26+,29+/m0/s1
- Isomeric Smiles
- C=C1[C@H](C[C@@H]([C@@H]1CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC=C(C=C3)O)O)O)O)CCO)OC(=O)C4=CC=C(C=C4)O
- Cas Id
- Ob Score
- Mol Logp
- 0.8791
- Num H Donors
- 6
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-o-p-hydroxybenzoylovatol 1-o-(6'-o-p-hydroxybenzoyl)-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-o-p-hydroxybenzoylovatol 1-o-(6'-o-p-hydroxybenzoyl)-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013421
Tcmid
9827
Pub Chem
10582688
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H34O12/c1-15-21(18(10-11-30)12-22(15)40-28(37)17-4-8-20(32)9-5-17)13-39-29-26(35)25(34)24(33)23(41-29)14-38-27(36)16-2-6-19(31)7-3-16/h2-9,18,21-26,29-35H,1,10-14H2/t18-,21+,22-,23+,24+,25-,26+,29+/m0/s1
Mol Wt
574.5790000000003
Mol Log P
0.8790999999999991
In Ch Ikey
YMLXLKGCAAOOHQ-DXHLRWJUSA-N
Num Hdonors
6
Drug Likeness
0.174
Num Hacceptors
12
Isomeric Smiles
C=C1[C@H](C[C@@H]([C@@H]1CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC=C(C=C3)O)O)O)O)CCO)OC(=O)C4=CC=C(C=C4)O
Canonical Smiles
C=C1C(CC(C1COC2C(C(C(C(O2)COC(=O)C3=CC=C(C=C3)O)O)O)O)CCO)OC(=O)C4=CC=C(C=C4)O
Molecular Formula
C29H34O12
Num Rotatable Bonds
10