ITCMDBv1
IngredientID 3599

3,5-di-o-caffeoyl-4-o-(3-hydroxy-3-methyl)glutaroylquinicacid

C31H32O16

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3599
Core Entity Id
7186
Source Entity Count
1
Preferred Name
3,5-di-o-caffeoyl-4-o-(3-hydroxy-3-methyl)glutaroylquinicacid
Name En
Pubchem Id
5316646
Smiles Canonical
CC(CC(=O)O)(CC(=O)OC1C(CC(CC1OC(=O)C=CC2=CC(=C(C=C2)O)O)(C(=O)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O
Molecular Formula
C31H32O16
Molecular Weight
660.5810
Inchikey
OOGPWQHGQYUIAW-RYKNDBCOSA-N
Inchi
InChI=1S/C31H32O16/c1-30(43,14-24(36)37)15-27(40)47-28-22(45-25(38)8-4-16-2-6-18(32)20(34)10-16)12-31(44,29(41)42)13-23(28)46-26(39)9-5-17-3-7-19(33)21(35)11-17/h2-11,22-23,28,32-35,43-44H,12-15H2,1H3,(H,36,37)(H,41,42)/b8-4+,9-5+/t22-,23?,28?,30?,31?/m1/s1
Isomeric Smiles
CC(CC(=O)O)(CC(=O)OC1[C@@H](CC(CC1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)(C(=O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O
Cas Id
Ob Score
Mol Logp
1.1963
Num H Donors
8
Num H Acceptors
14
Num Rotatable Bonds
12
Drug Likeness
0.0690
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
3,5-Di-O-Caffeoyl-4-O-(3-Hydroxy-3-Methyl)Glutaroylquinicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,5-Di-O-caffeoyl-4-O-(3-hydroxy-3-methyl)glutaroylquinic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,5-di-o-caffeoyl-4-o-(3-hydroxy-3-methyl)glutaroylquinicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,5-di-o-caffeoyl-4-o-(3-hydroxy-3-methyl)glutaroylquinicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,5-di-o-caffeoyl-4-o-(3-hydroxy-3-methyl)glutaroylquinicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(5R)-4-(3,5-dihydroxy-3-methyl-5-oxopentanoyl)oxy-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-di-o-caffeoyl-4-o-(3-hydroxy-3-methyl)glutaroylquinic acid
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSUGU
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3,5-Di-O-caffeoyl-4-O-(3-hydroxy-3-methyl)glutaroylquinic acid(5R)-4-(3,5-dihydroxy-3-methyl-5-oxopentanoyl)oxy-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acidAC1NSUGU

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN007671
Npass
NPC280044
Tcmid
309025411
Sym Map
SMIT15027SMIT19166
Pub Chem
5316646
Tcmbank
TCMBANKIN014051
Etcm Ingredient
3,5-Di-O-caffeoyl-4-O-(3-hydroxy-3-methyl)glutaroylquinic acid
Itcmdb Generated
ITX-INGREDIENT-8E38987A0964

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C31H32O16/c1-30(43,14-24(36)37)15-27(40)47-28-22(45-25(38)8-4-16-2-6-18(32)20(34)10-16)12-31(44,29(41)42)13-23(28)46-26(39)9-5-17-3-7-19(33)21(35)11-17/h2-11,22-23,28,32-35,43-44H,12-15H2,1H3,(H,36,37)(H,41,42)/b8-4+,9-5+/t22-,23?,28?,30?,31?/m1/s1
Mol Wt
660.5810000000004
Smiles
CC(CC(=O)O)(CC(=O)OC1C(CC(CC1OC(=O)C=CC2=CC(=C(C=C2)O)O)(C(=O)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O
Mol Log P
1.196299999999999
Version
v1,v2
In Ch Ikey
OOGPWQHGQYUIAW-RYKNDBCOSA-N
Suppress
0
Num Hdonors
8
Drug Likeness
0.069
Num Hacceptors
14
Isomeric Smiles
CC(CC(=O)O)(CC(=O)OC1[C@@H](CC(CC1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)(C(=O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O
Canonical Smiles
CC(CC(=O)O)(CC(=O)OC1C(CC(CC1OC(=O)C=CC2=CC(=C(C=C2)O)O)(C(=O)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O
Molecular Weight
660.170
Molecule Formula
C31H32O16
Molecular Formula
C31H32O16
Molecular Formula
C31H32O16
Molecular Formula
C31H32O16
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.916
Quantitative Estimate Of Drug Likeness（Qed）
0.069