IngredientID 8615
(7s,8s)-syringoylglycerol9-o-(6'-o-cinnamoyl)-beta-d-glucopyranoside
C26H32O12
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8615
- Core Entity Id
- 12745
- Source Entity Count
- 1
- Preferred Name
- (7s,8s)-syringoylglycerol9-o-(6'-o-cinnamoyl)-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 10369920
- Smiles Canonical
- COC1=CC(=CC(=C1O)OC)C(C(COC2C(C(C(C(O2)COC(=O)C=CC3=CC=CC=C3)O)O)O)O)O
- Molecular Formula
- C26H32O12
- Molecular Weight
- 536.5300
- Inchikey
- YFEOIWYEBHUVIA-AHAMHQDTSA-N
- Inchi
- InChI=1S/C26H32O12/c1-34-17-10-15(11-18(35-2)22(17)30)21(29)16(27)12-37-26-25(33)24(32)23(31)19(38-26)13-36-20(28)9-8-14-6-4-3-5-7-14/h3-11,16,19,21,23-27,29-33H,12-13H2,1-2H3/b9-8+/t16-,19+,21-,23+,24-,25+,26+/m0/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1O)OC)[C@@H]([C@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC=CC=C3)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.1155
- Num H Donors
- 6
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.1660
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(7s,8s)-syringoylglycerol9-o-(6'-o-cinnamoyl)-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(7s,8s)-syringoylglycerol9-o-(6'-o-cinnamoyl)-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013481
Tcmid
20554
Pub Chem
10369920
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H32O12/c1-34-17-10-15(11-18(35-2)22(17)30)21(29)16(27)12-37-26-25(33)24(32)23(31)19(38-26)13-36-20(28)9-8-14-6-4-3-5-7-14/h3-11,16,19,21,23-27,29-33H,12-13H2,1-2H3/b9-8+/t16-,19+,21-,23+,24-,25+,26+/m0/s1
Mol Wt
536.5300000000003
Mol Log P
-0.1155000000000002
In Ch Ikey
YFEOIWYEBHUVIA-AHAMHQDTSA-N
Num Hdonors
6
Drug Likeness
0.166
Num Hacceptors
12
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)[C@@H]([C@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC=CC=C3)O)O)O)O)O
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C(C(COC2C(C(C(C(O2)COC(=O)C=CC3=CC=CC=C3)O)O)O)O)O
Molecular Formula
C26H32O12
Num Rotatable Bonds
11