Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 5Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13392
- Core Entity Id
- 18054
- Source Entity Count
- 1
- Preferred Name
- Caftaric
- Name En
- Pubchem Id
- 6440397
- Smiles Canonical
- C1=CC(=C(C=C1C=CC(=O)OC(C(C(=O)O)O)C(=O)O)O)O
- Molecular Formula
- C13H12O9
- Molecular Weight
- 312.2300
- Inchikey
- SWGKAHCIOQPKFW-JTNORFRNSA-N
- Inchi
- InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+/t10-,11-/m1/s1
- Isomeric Smiles
- C1=CC(=C(C=C1/C=C/C(=O)O[C@H]([C@H](C(=O)O)O)C(=O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.4471
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2660
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Caftaric
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Caftaric
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Caftaric
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2R,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxybutanedioic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxybutanedioic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1234-09-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
1234-09-9
Role
alias
Source
HERB_v2
Preferred
No
Name
67879-58-7
Role
alias
Source
HERB_v2
Preferred
No
Name
67879-58-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
CAFFEOYLTARTARICACID
Role
alias
Source
HERB_v2
Preferred
No
Name
CAFFEOYLTARTARICACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
CAFTARIC ACID [USP-RS]
Role
alias
Source
itcmdb_public
Preferred
No
Name
CAFTARIC ACID [USP-RS]
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID3036866
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID3036866
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-WCV7W3174L
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-WCV7W3174L
Role
alias
Source
itcmdb_public
Preferred
No
Name
WCV7W3174L
Role
alias
Source
HERB_v2
Preferred
No
Name
WCV7W3174L
Role
alias
Source
itcmdb_public
Preferred
No
Name
caftaric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
caftaric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-caftaric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-caftaric acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxybutanedioic acid1234-09-967879-58-7CAFFEOYLTARTARICACIDCAFTARIC ACID [USP-RS]DTXSID3036866UNII-WCV7W3174LWCV7W3174Lcaftaric acidtrans-caftaric acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019317
Npass
NPC251407
Tcmid
32311
Pub Chem
6440397
Tcmbank
TCMBANKIN035739
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+/t10-,11-/m1/s1
Mol Wt
312.23
Smiles
C1=CC(=C(C=C1C=CC(=O)OC(C(C(=O)O)O)C(=O)O)O)O
Mol Log P
-0.4471000000000007
In Ch Ikey
SWGKAHCIOQPKFW-JTNORFRNSA-N
Num Hdonors
5
Drug Likeness
0.266
Num Hacceptors
7
Isomeric Smiles
C1=CC(=C(C=C1/C=C/C(=O)O[C@H]([C@H](C(=O)O)O)C(=O)O)O)O
Canonical Smiles
C1=CC(=C(C=C1C=CC(=O)OC(C(C(=O)O)O)C(=O)O)O)O
Herb Alias Names
caftaric acid67879-58-7CAFFEOYLTARTARICACIDUNII-WCV7W3174L(2R,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxybutanedioic acidWCV7W3174Ltrans-caftaric acidCAFTARIC ACID [USP-RS]1234-09-9DTXSID3036866
Molecular Formula
C13H12O9
Molecular Formula
C13H12O9
Num Rotatable Bonds
6