IngredientID 5392
(3s)-o-alpha-l-rhamnopyranosyl-(1→3)-[4-o-(e)-coumaroyl]-alpha-l-rhamnopyranosyl-(1→6)-beta-d-glucopyranosyl-linalool
C37H54O16
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
- 5392
- Core Entity Id
- 9184
- Source Entity Count
- 1
- Preferred Name
- (3s)-o-alpha-l-rhamnopyranosyl-(1→3)-[4-o-(e)-coumaroyl]-alpha-l-rhamnopyranosyl-(1→6)-beta-d-glucopyranosyl-linalool
- Name En
- Pubchem Id
- 10908832
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC=C(C=C3)O)C)OCC4C(C(C(C(O4)OC(C)(CCC=C(C)C)C=C)O)O)O)O)O)O)O
- Molecular Formula
- C37H54O16
- Molecular Weight
- 754.8230
- Inchikey
- DRDVPYZXOPJSOY-YHFMCVAMSA-N
- Inchi
- InChI=1S/C37H54O16/c1-7-37(6,16-8-9-18(2)3)53-36-30(45)28(43)26(41)23(50-36)17-47-34-31(46)33(52-35-29(44)27(42)25(40)19(4)48-35)32(20(5)49-34)51-24(39)15-12-21-10-13-22(38)14-11-21/h7,9-15,19-20,23,25-36,38,40-46H,1,8,16-17H2,2-6H3/b15-12-/t19-,20-,23+,25-,26+,27+,28-,29+,30+,31+,32-,33-,34+,35-,36-,37-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@@H](O[C@H]([C@@H]2OC(=O)/C=C\C3=CC=C(C=C3)O)C)OC[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)O[C@](C)(CCC=C(C)C)C=C)O)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.1675
- Num H Donors
- 8
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.0720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(3s)-o-alpha-l-rhamnopyranosyl-(1→3)-[4-o-(e)-coumaroyl]-alpha-l-rhamnopyranosyl-(1→6)-beta-d-glucopyranosyl-linalool
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3s)-o-alpha-l-rhamnopyranosyl-(1→3)-[4-o-(e)-coumaroyl]-alpha-l-rhamnopyranosyl-(1→6)-beta-d-glucopyranosyl-linalool
Role
preferred
Source
HERB_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009728
Tcmid
1868018681
Pub Chem
10908832
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H54O16/c1-7-37(6,16-8-9-18(2)3)53-36-30(45)28(43)26(41)23(50-36)17-47-34-31(46)33(52-35-29(44)27(42)25(40)19(4)48-35)32(20(5)49-34)51-24(39)15-12-21-10-13-22(38)14-11-21/h7,9-15,19-20,23,25-36,38,40-46H,1,8,16-17H2,2-6H3/b15-12-/t19-,20-,23+,25-,26+,27+,28-,29+,30+,31+,32-,33-,34+,35-,36-,37-/m0/s1
Mol Wt
754.8230000000004
Mol Log P
0.1675000000000014
In Ch Ikey
DRDVPYZXOPJSOY-YHFMCVAMSA-N
Num Hdonors
8
Drug Likeness
0.072
Num Hacceptors
16
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@@H](O[C@H]([C@@H]2OC(=O)/C=C\C3=CC=C(C=C3)O)C)OC[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)O[C@](C)(CCC=C(C)C)C=C)O)O)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC=C(C=C3)O)C)OCC4C(C(C(C(O4)OC(C)(CCC=C(C)C)C=C)O)O)O)O)O)O)O
Molecular Formula
C37H54O16
Num Rotatable Bonds
14