IngredientID 1822
(2e,6r)-2,6-dimethyl-8-hydroxy-2-octenoicacid8-o-[6'-o-(e)-p-coumaroyl]-beta-d-glucopyra-noside
C25H34O10
Relationship Network
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1822
- Core Entity Id
- 5213
- Source Entity Count
- 1
- Preferred Name
- (2e,6r)-2,6-dimethyl-8-hydroxy-2-octenoicacid8-o-[6'-o-(e)-p-coumaroyl]-beta-d-glucopyra-noside
- Name En
- Pubchem Id
- 10648880
- Smiles Canonical
- CC(CCC=C(C)C(=O)O)CCOC1C(C(C(C(O1)COC(=O)C=CC2=CC=C(C=C2)O)O)O)O
- Molecular Formula
- C25H34O10
- Molecular Weight
- 494.5370
- Inchikey
- USLCVDUWFDTGAD-BZXOTNRDSA-N
- Inchi
- InChI=1S/C25H34O10/c1-15(4-3-5-16(2)24(31)32)12-13-33-25-23(30)22(29)21(28)19(35-25)14-34-20(27)11-8-17-6-9-18(26)10-7-17/h5-11,15,19,21-23,25-26,28-30H,3-4,12-14H2,1-2H3,(H,31,32)/b11-8+,16-5+/t15-,19-,21-,22+,23-,25-/m1/s1
- Isomeric Smiles
- C[C@H](CC/C=C(\C)/C(=O)O)CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)/C=C/C2=CC=C(C=C2)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.6101
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.2130
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2e,6r)-2,6-dimethyl-8-hydroxy-2-octenoicacid8-o-[6'-o-(e)-p-coumaroyl]-beta-d-glucopyra-noside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2e,6r)-2,6-dimethyl-8-hydroxy-2-octenoicacid8-o-[6'-o-(e)-p-coumaroyl]-beta-d-glucopyra-noside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005571
Tcmid
6362
Pub Chem
10648880
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H34O10/c1-15(4-3-5-16(2)24(31)32)12-13-33-25-23(30)22(29)21(28)19(35-25)14-34-20(27)11-8-17-6-9-18(26)10-7-17/h5-11,15,19,21-23,25-26,28-30H,3-4,12-14H2,1-2H3,(H,31,32)/b11-8+,16-5+/t15-,19-,21-,22+,23-,25-/m1/s1
Mol Wt
494.5370000000002
Mol Log P
1.6101
In Ch Ikey
USLCVDUWFDTGAD-BZXOTNRDSA-N
Num Hdonors
5
Drug Likeness
0.213
Num Hacceptors
9
Isomeric Smiles
C[C@H](CC/C=C(\C)/C(=O)O)CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)/C=C/C2=CC=C(C=C2)O)O)O)O
Canonical Smiles
CC(CCC=C(C)C(=O)O)CCOC1C(C(C(C(O1)COC(=O)C=CC2=CC=C(C=C2)O)O)O)O
Molecular Formula
C25H34O10
Num Rotatable Bonds
12