ITCMDBv1
IngredientID 20697

Grandifloroside

C25H30O13

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20697
Core Entity Id
26186
Source Entity Count
1
Preferred Name
Grandifloroside
Name En
Pubchem Id
20056012
Smiles Canonical
C=CC1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)CCOC(=O)C=CC3=CC(=C(C=C3)O)O
Molecular Formula
C25H30O13
Molecular Weight
538.5020
Inchikey
ZPEFYJBGAZLAKK-IBKSRVHKSA-N
Inchi
InChI=1S/C25H30O13/c1-2-13-14(7-8-35-19(29)6-4-12-3-5-16(27)17(28)9-12)15(23(33)34)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h2-6,9,11,13-14,18,20-22,24-28,30-32H,1,7-8,10H2,(H,33,34)/b6-4+/t13-,14+,18-,20-,21+,22-,24+,25+/m1/s1
Isomeric Smiles
C=C[C@@H]1[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)CCOC(=O)/C=C/C3=CC(=C(C=C3)O)O
Cas Id
Ob Score
Mol Logp
-0.3960
Num H Donors
7
Num H Acceptors
12
Num Rotatable Bonds
10
Drug Likeness
0.0880
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Grandifloroside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Grandifloroside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Grandifloroside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
集字木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JI ZI MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Racemose Adina
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3R,4S)-4-(2-((E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxyethyl)-3-ethenyl-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,4-dihydro-2H-pyran-5-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S)-4-[2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyethyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S)-4-[2-[[(2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]ethyl]-3-ethenyl-2-(-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-5-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S)-4-[2-[[(2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]ethyl]-3-ethenyl-2-(-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-5-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S,4S)-4-(2-(((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxy)ethyl)-3-ethenyl-2-(((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-3,4-dihydro-2H-pyran-5-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S,4S)-4-(2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}ethyl)-3-ethenyl-2-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
61186-24-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
61186-24-1
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948204
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948204
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-53696
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-53696
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8873
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8873
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

集字木JI ZI MURacemose Adina(2S,3R,4S)-4-(2-((E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxyethyl)-3-ethenyl-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,4-dihydro-2H-pyran-5-carboxylic acid(2S,3R,4S)-4-[2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyethyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid(2S,3R,4S)-4-[2-[[(2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]ethyl]-3-ethenyl-2-(-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-5-carboxylic acid(2S,3S,4S)-4-(2-(((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxy)ethyl)-3-ethenyl-2-(((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-3,4-dihydro-2H-pyran-5-carboxylate(2S,3S,4S)-4-(2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}ethyl)-3-ethenyl-2-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate61186-24-1AKOS032948204DA-53696FS-8873

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN028380
Npass
NPC150188
Tcmid
8976
Pub Chem
20056012
Tcmbank
TCMBANKIN041702

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C25H30O13/c1-2-13-14(7-8-35-19(29)6-4-12-3-5-16(27)17(28)9-12)15(23(33)34)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h2-6,9,11,13-14,18,20-22,24-28,30-32H,1,7-8,10H2,(H,33,34)/b6-4+/t13-,14+,18-,20-,21+,22-,24+,25+/m1/s1
Mol Wt
538.5020000000004
Mol Log P
-0.3959999999999998
In Ch Ikey
ZPEFYJBGAZLAKK-IBKSRVHKSA-N
Tcm Name
集字木
Tcm Name2
JI ZI MU
Mol2 Path
/TCM_database/2007_3d_all/08977.mol2
Reference
4723
Num Hdonors
7
Tcm Name En
Racemose Adina
Drug Likeness
0.088
Num Hacceptors
12
Isomeric Smiles
C=C[C@@H]1[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)CCOC(=O)/C=C/C3=CC(=C(C=C3)O)O
Canonical Smiles
C=CC1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)CCOC(=O)C=CC3=CC(=C(C=C3)O)O
Herb Alias Names
61186-24-1(2S,3R,4S)-4-[2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyethyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid(2S,3R,4S)-4-(2-((E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxyethyl)-3-ethenyl-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,4-dihydro-2H-pyran-5-carboxylic acid(2S,3S,4S)-4-(2-(((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxy)ethyl)-3-ethenyl-2-(((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-3,4-dihydro-2H-pyran-5-carboxylate(2S,3S,4S)-4-(2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}ethyl)-3-ethenyl-2-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylateAKOS032948204FS-8873DA-53696(2S,3R,4S)-4-[2-[[(2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]ethyl]-3-ethenyl-2-(-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-5-carboxylic acid
Molecular Weight
538.5 g/mol
Molecular Formula
C25H30O13
Num Rotatable Bonds
10