IngredientID 52691
6-o-α-l-(2''-o-trans-p-methoxycinnamoyl)rhamnopyranosylcatalpol
C31H40O16
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 52691
- Core Entity Id
- 95702
- Source Entity Count
- 1
- Preferred Name
- 6-o-α-l-(2''-o-trans-p-methoxycinnamoyl)rhamnopyranosylcatalpol
- Name En
- Pubchem Id
- 74156869
- Smiles Canonical
- COc1ccc(C=CC(=O)OC2C(OC3C4C=COC(OC5OC(CO)C(O)C(O)C5O)C4C4(CO)OC34)OC(C)C(O)C2O)cc1
- Molecular Formula
- C31H40O16
- Molecular Weight
- 668.2300
- Inchikey
- LLIQKSHHYOJCRY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C31H40O16/c1-13-20(35)23(38)26(44-18(34)8-5-14-3-6-15(40-2)7-4-14)30(42-13)45-25-16-9-10-41-28(19(16)31(12-33)27(25)47-31)46-29-24(39)22(37)21(36)17(11-32)43-29/h3-10,13,16-17,19-30,32-33,35-39H,11-12H2,1-2H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -1.7000
- Num H Donors
- 7
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 11
- Drug Likeness
- Polar Surface Area
- 236.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-O-α-L-(2''-O-trans-p-Methoxycinnamoyl)rhamnopyranosylcatalpol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-o-α-l-(2''-o-trans-p-methoxycinnamoyl)rhamnopyranosylcatalpol
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN047447
Etcm Ingredient
6-O-α-L-(2''-O-trans-p-Methoxycinnamoyl)rhamnopyranosylcatalpol
Itcmdb Generated
ITX-INGREDIENT-A820A04F5540
Attributes
Merged source attributes and domain-specific metadata.
Smiles
CC1C(C(C(C(O1)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)OC(=O)C=CC6=CC=C(C=C6)OC)O)O
Mol2 Path
/TCM_database/2007_3d_all/13892.mol2
Reference
3954
Molecular Weight
668.230
Molecular Formula
C31H40O16
Molecular Formula
C31H40O16
Fda Maximum Daily Dose (Fdamdd)
0.839
Quantitative Estimate Of Drug Likeness（Qed）
0.078