Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9980
- Core Entity Id
- 14259
- Source Entity Count
- 1
- Preferred Name
- Alatanin 2
- Name En
- Pubchem Id
- 14757905
- Smiles Canonical
- COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(OC(C(C2O)O)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)OC)O)O)COC6C(C(C(C(O6)CO)O)O)O
- Molecular Formula
- C39H43O20+
- Molecular Weight
- 831.7530
- Inchikey
- GHSMFVLHRTWFOO-UHFFFAOYSA-O
- Inchi
- InChI=1S/C39H42O20/c1-51-23-10-17(5-6-20(23)42)36-26(13-19-21(43)11-18(41)12-22(19)55-36)56-39-35(50)33(48)37(28(58-39)15-54-38-34(49)32(47)31(46)27(14-40)57-38)59-29(44)7-4-16-8-24(52-2)30(45)25(9-16)53-3/h4-13,27-28,31-35,37-40,46-50H,14-15H2,1-3H3,(H3-,41,42,43,44,45)/p+1
- Isomeric Smiles
- COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC2C(OC(C(C2O)O)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)OC)O)O)COC6C(C(C(C(O6)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.4963
- Num H Donors
- 10
- Num H Acceptors
- 19
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.0500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alatanin 2
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alatanin 2
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alatanin 2
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Alatanin 2
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
毛薯
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Winged Yam
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
131189-51-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
131189-51-0
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:143043
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:143043
Role
alias
Source
HERB_v2
Preferred
No
Name
Peonidin 3-(4-sinapoylgentiobioside)
Role
alias
Source
HERB_v2
Preferred
No
Name
Peonidin 3-(4-sinapoylgentiobioside)
Role
alias
Source
itcmdb_public
Preferred
No
Name
[6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4',5,7-tetrahydroxy-3'-methoxyflavylium(1+); 3-o-[beta-d-glucopyranosyl-(1→6)-[4-hydroxy-3,5-dimethoxycinnamoyl-(→4)]-beta-d-glucopyranoside]
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
毛薯MAO SHUWinged Yam131189-51-0CHEBI:143043Peonidin 3-(4-sinapoylgentiobioside)[6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate3,4',5,7-tetrahydroxy-3'-methoxyflavylium(1+); 3-o-[beta-d-glucopyranosyl-(1→6)-[4-hydroxy-3,5-dimethoxycinnamoyl-(→4)]-beta-d-glucopyranoside]
Cross References
Trusted external identifiers retained for this final record.
Cas
131189-51-0
Herb
HBIN015042HBIN007251
Npass
NPC43889
Tcmid
836
Tcm Id
8335
Pub Chem
1475790544256852
Tcmbank
TCMBANKIN039874TCMBANKIN004078
Etcm Ingredient
Alatanin 2
Itcmdb Generated
ITX-INGREDIENT-A87052114F06
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C39H42O20/c1-51-23-10-17(5-6-20(23)42)36-26(13-19-21(43)11-18(41)12-22(19)55-36)56-39-35(50)33(48)37(28(58-39)15-54-38-34(49)32(47)31(46)27(14-40)57-38)59-29(44)7-4-16-8-24(52-2)30(45)25(9-16)53-3/h4-13,27-28,31-35,37-40,46-50H,14-15H2,1-3H3,(H3-,41,42,43,44,45)/p+1
Mol Wt
831.7530000000006
Mol Log P
0.4962999999999991
In Ch Ikey
GHSMFVLHRTWFOO-UHFFFAOYSA-O
Tcm Name
毛薯
Tcm Name2
MAO SHU
Mol2 Path
/TCM_database/2007_3d_all/00836.mol2
Reference
660
Num Hdonors
10
Tcm Name En
Winged Yam
Drug Likeness
0.05
Num Hacceptors
19
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC2C(OC(C(C2O)O)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)OC)O)O)COC6C(C(C(C(O6)CO)O)O)O
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(OC(C(C2O)O)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)OC)O)O)COC6C(C(C(C(O6)CO)O)O)O
Herb Alias Names
131189-51-0[6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoateCHEBI:143043Peonidin 3-(4-sinapoylgentiobioside)
Molecular Weight
831.230
Molecular Weight
831.7 g/mol
Molecular Formula
C39H43O20+
Molecular Formula
C39H43O20(+)
Molecular Formula
C39H43O20+
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.045
Quantitative Estimate Of Drug Likeness（Qed）
0.050