Relationship Network
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11882
- Core Entity Id
- 16373
- Source Entity Count
- 1
- Preferred Name
- Awobanin
- Name En
- Pubchem Id
- 101633884
- Smiles Canonical
- C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O
- Molecular Formula
- C36H37O19+
- Molecular Weight
- 773.6730
- Inchikey
- HXWHJZIJSNBCJX-IBPRNQBDSA-O
- Inchi
- InChI=1S/C36H36O19/c37-12-24-28(44)30(46)32(48)35(54-24)52-22-10-17(39)9-21-18(22)11-23(34(51-21)15-7-19(40)27(43)20(41)8-15)53-36-33(49)31(47)29(45)25(55-36)13-50-26(42)6-3-14-1-4-16(38)5-2-14/h1-11,24-25,28-33,35-37,44-49H,12-13H2,(H4-,38,39,40,41,42,43)/p+1/t24?,25?,28-,29-,30+,31?,32?,33?,35-,36-/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1/C=C/C(=O)OCC2[C@H](C(C([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O
- Cas Id
- Ob Score
- 3.0330
- Mol Logp
- -0.4694
- Num H Donors
- 12
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.0420
- Polar Surface Area
- 257.0000
- Molecular Volume
- 471.0000
- Alogp
- 2.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Awobanin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Awobanin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Awobanin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Awobanin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
awobanin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
awobanin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
((3S,6S)-3,4,5-trihydroxy-6-(7-hydroxy-5-((2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl)oxyoxan-2-yl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
((3S,6S)-3,4,5-trihydroxy-6-(7-hydroxy-5-((2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl)oxyoxan-2-yl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
((3S,6S)-3,4,5-trihydroxy-6-(7-hydroxy-5-((2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl)oxyoxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Awobanin
Role
alias
Source
SymMap_v2
Preferred
No
Name
Awobanin
Role
alias
Source
TCMBank
Preferred
No
Name
Delphinidin-3-(6-O-p-coumarylglucoside)-5-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
Delphinidin-3-(6-O-p-coumarylglucoside)-5-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Delphinidin-3-(6-O-p-coumarylglucoside)-5-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Delphinidin-3-(6-O-p-coumarylglucoside)-5-glucoside
Role
alias
Source
SymMap_v2
Preferred
No
Name
LMPK12010297
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12010297
Role
alias
Source
SymMap_v2
Preferred
No
Name
LMPK12010297
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12010297
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3S,6S)-3,4,5-trihydroxy-6-[7-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((3S,6S)-3,4,5-trihydroxy-6-(7-hydroxy-5-((2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl)oxyoxan-2-yl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate((3S,6S)-3,4,5-trihydroxy-6-(7-hydroxy-5-((2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl)oxyoxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoateDelphinidin-3-(6-O-p-coumarylglucoside)-5-glucosideLMPK12010297[(3S,6S)-3,4,5-trihydroxy-6-[7-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017413
Tcmid
23949
Tcmsp
MOL006839
Sym Map
SMIT00253
Tcm Id
6461
Pub Chem
10163388413175226944256902
Tcmbank
TCMBANKIN045678
Etcm Ingredient
awobanin
Itcmdb Generated
ITX-INGREDIENT-53E5FBA998F9
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
2
In Ch I
InChI=1S/C36H36O19/c37-12-24-28(44)30(46)32(48)35(54-24)52-22-10-17(39)9-21-18(22)11-23(34(51-21)15-7-19(40)27(43)20(41)8-15)53-36-33(49)31(47)29(45)25(55-36)13-50-26(42)6-3-14-1-4-16(38)5-2-14/h1-11,24-25,28-33,35-37,44-49H,12-13H2,(H4-,38,39,40,41,42,43)/p+1/t24?,25?,28-,29-,30+,31?,32?,33?,35-,36-/m1/s1
Mol Wt
773.6730000000009
Smiles
C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O
37 Flag
37
C Count
37
Mol Log P
-0.4694000000000014
N Count
0
O Count
16
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
HXWHJZIJSNBCJX-IBPRNQBDSA-O
Ob Score
3.0333.0332695123.03327
Suppress
0
Mol2 Path
/TCM_database/2.清热药(64-64)/1.清热泻火药(13-13)/鸭跖草/structure/awobanin.mol2
Num Hdonors
12
Num H Donors
9
Drug Likeness
0.042
Num Hacceptors
18
Isomeric Smiles
C1=CC(=CC=C1/C=C/C(=O)OCC2[C@H](C(C([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O
Molecule Weight
773.73
Num H Acceptors
16
Canonical Smiles
C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O
Herb Alias Names
Delphinidin-3-(6-O-p-coumarylglucoside)-5-glucoside((3S,6S)-3,4,5-trihydroxy-6-(7-hydroxy-5-((2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl)oxyoxan-2-yl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate((3S,6S)-3,4,5-trihydroxy-6-(7-hydroxy-5-((2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl)oxyoxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate[(3S,6S)-3,4,5-trihydroxy-6-[7-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate[(3S,6S)-3,4,5-trihydroxy-6-[7-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoateLMPK12010297
Molecular Weight
788.310
Molecular Volume
471
Molecular Weight
773.7 g/mol
Molecule Formula
C36H37O19
Molecular Formula
C36H52O19
Molecular Formula
C36H37O19+
Molecular Formula
C36H37O19+
Num Rotatable Bonds
10
Num Rotatable Bonds
10
Molecular Polar Surface Area
257
Fda Maximum Daily Dose (Fdamdd)
0.097
Quantitative Estimate Of Drug Likeness（Qed）
0.079