IngredientID 7840
6-o-alpha-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
- 7840
- Core Entity Id
- 11889
- Source Entity Count
- 1
- Preferred Name
- 6-o-alpha-l-(2''-o-trans-p-methoxycinnamoyl)rhamnopyranosylcatalpol
- Name En
- Pubchem Id
- 15736671
- Smiles Canonical
- 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
- Molecular Formula
- C31H40O16
- Molecular Weight
- 668.6450
- Inchikey
- LLIQKSHHYOJCRY-QVPDUFJHSA-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/b8-5+/t13-,16+,17+,19+,20-,21+,22-,23+,24+,25-,26+,27-,28-,29-,30-,31+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC(=O)/C=C/C6=CC=C(C=C6)OC)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.4656
- Num H Donors
- 7
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.0780
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-o-alpha-l-(2''-o-trans-p-methoxycinnamoyl)rhamnopyranosylcatalpol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6-o-alpha-l-(2''-o-trans-p-methoxycinnamoyl)rhamnopyranosylcatalpol
Role
preferred
Source
HERB_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012627
Tcmid
13885
Pub Chem
15736671
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
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/b8-5+/t13-,16+,17+,19+,20-,21+,22-,23+,24+,25-,26+,27-,28-,29-,30-,31+/m0/s1
Mol Wt
668.6450000000003
Mol Log P
-2.46559999999999
In Ch Ikey
LLIQKSHHYOJCRY-QVPDUFJHSA-N
Num Hdonors
7
Drug Likeness
0.078
Num Hacceptors
16
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC(=O)/C=C/C6=CC=C(C=C6)OC)O)O
Canonical 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
Molecular Formula
C31H40O16
Num Rotatable Bonds
10