IngredientID 51847
1-[α-l-rhamnosyl-(1→6)-β-d-glucopyranosyl]-3,4,5-trimethoxybenzene
C21H32O13
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 51847
- Core Entity Id
- 94858
- Source Entity Count
- 1
- Preferred Name
- 1-[α-l-rhamnosyl-(1→6)-β-d-glucopyranosyl]-3,4,5-trimethoxybenzene
- Name En
- Pubchem Id
- 73803970
- Smiles Canonical
- COc1cc(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)cc(OC)c1OC
- Molecular Formula
- C21H32O13
- Molecular Weight
- 492.1800
- Inchikey
- UMVIMMXRSNKVKQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H32O13/c1-8-13(23)15(25)17(27)20(31-8)34-19-16(26)14(24)12(7-22)33-21(19)32-9-5-10(28-2)18(30-4)11(6-9)29-3/h5-6,8,12-17,19-27H,7H2,1-4H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -1.4000
- Num H Donors
- 6
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 8
- Drug Likeness
- Polar Surface Area
- 186.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-[α-L-Rhamnosyl-(1→6)-β-D-glucopyranosyl]-3,4,5-trimethoxybenzene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-[α-l-rhamnosyl-(1→6)-β-d-glucopyranosyl]-3,4,5-trimethoxybenzene
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN041722
Etcm Ingredient
1-[α-L-Rhamnosyl-(1→6)-β-D-glucopyranosyl]-3,4,5-trimethoxybenzene
Itcmdb Generated
ITX-INGREDIENT-3E0AAAFDB8EE
Attributes
Merged source attributes and domain-specific metadata.
Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C(C(=C3)OC)OC)OC)CO)O)O)O)O)O
Mol2 Path
/TCM_database/2007_3d_all/18740.mol2
Reference
4304
Molecular Weight
492.180
Molecular Formula
C21H32O13
Molecular Formula
C21H32O13
Fda Maximum Daily Dose (Fdamdd)
0.006
Quantitative Estimate Of Drug Likeness（Qed）
0.229