ITCMDBv1
IngredientID 24192

Lapathoside b

C51H52O22

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
24192
Core Entity Id
30075
Source Entity Count
1
Preferred Name
Lapathoside b
Name En
Pubchem Id
11147473
Smiles Canonical
COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)COC(=O)C=CC4=CC(=C(C=C4)O)OC)O)OC(=O)C=CC5=CC=C(C=C5)O)COC(=O)C=CC6=CC(=C(C=C6)O)OC)O)O)O)O
Molecular Formula
C51H52O22
Molecular Weight
1016.9550
Inchikey
IZEAEHCVLNYCTN-WGWFIJCNSA-N
Inchi
InChI=1S/C51H52O22/c1-64-36-22-29(6-15-33(36)53)10-18-41(56)67-25-39-45(60)47(62)48(63)50(70-39)73-51(27-69-43(58)20-12-31-8-17-35(55)38(24-31)66-3)49(71-44(59)21-9-28-4-13-32(52)14-5-28)46(61)40(72-51)26-68-42(57)19-11-30-7-16-34(54)37(23-30)65-2/h4-24,39-40,45-50,52-55,60-63H,25-27H2,1-3H3/b18-10+,19-11+,20-12+,21-9+/t39-,40-,45-,46-,47+,48-,49+,50-,51+/m1/s1
Isomeric Smiles
COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O)OC(=O)/C=C/C5=CC=C(C=C5)O)COC(=O)/C=C/C6=CC(=C(C=C6)O)OC)O)O)O)O
Cas Id
Ob Score
Mol Logp
2.5098
Num H Donors
8
Num H Acceptors
22
Num Rotatable Bonds
20
Drug Likeness
0.0360
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Lapathoside B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Lapathoside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lapathoside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
鱼蓼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YU LIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dockleaved Knotweed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((2S,3S,4R,5R)-4-hydroxy-2,5-bis(((E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)oxymethyl)-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)oxymethyl)oxan-2-yl)oxyoxolan-3-yl) (E)-3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
373646-64-1
Role
alias
Source
HERB_v2
Preferred
No
Name
373646-64-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL505183
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL505183
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901317627
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901317627
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,3S,4R,5R)-4-hydroxy-2,5-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

鱼蓼YU LIAODockleaved Knotweed((2S,3S,4R,5R)-4-hydroxy-2,5-bis(((E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)oxymethyl)-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)oxymethyl)oxan-2-yl)oxyoxolan-3-yl) (E)-3-(4-hydroxyphenyl)prop-2-enoate373646-64-1CHEMBL505183DTXSID901317627[(2S,3S,4R,5R)-4-hydroxy-2,5-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN032651
Npass
NPC143480
Tcmid
12501
Pub Chem
11147473
Tcmbank
TCMBANKIN049859

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C51H52O22/c1-64-36-22-29(6-15-33(36)53)10-18-41(56)67-25-39-45(60)47(62)48(63)50(70-39)73-51(27-69-43(58)20-12-31-8-17-35(55)38(24-31)66-3)49(71-44(59)21-9-28-4-13-32(52)14-5-28)46(61)40(72-51)26-68-42(57)19-11-30-7-16-34(54)37(23-30)65-2/h4-24,39-40,45-50,52-55,60-63H,25-27H2,1-3H3/b18-10+,19-11+,20-12+,21-9+/t39-,40-,45-,46-,47+,48-,49+,50-,51+/m1/s1
Mol Wt
1016.955000000001
Mol Log P
2.509800000000001
In Ch Ikey
IZEAEHCVLNYCTN-WGWFIJCNSA-N
Tcm Name
鱼蓼
Tcm Name2
YU LIAO
Mol2 Path
/TCM_database/2007_3d_all/12506.mol2
Reference
3091
Num Hdonors
8
Tcm Name En
Dockleaved Knotweed
Drug Likeness
0.036
Num Hacceptors
22
Isomeric Smiles
COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O)OC(=O)/C=C/C5=CC=C(C=C5)O)COC(=O)/C=C/C6=CC(=C(C=C6)O)OC)O)O)O)O
Canonical Smiles
COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)COC(=O)C=CC4=CC(=C(C=C4)O)OC)O)OC(=O)C=CC5=CC=C(C=C5)O)COC(=O)C=CC6=CC(=C(C=C6)O)OC)O)O)O)O
Herb Alias Names
373646-64-1[(2S,3S,4R,5R)-4-hydroxy-2,5-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate((2S,3S,4R,5R)-4-hydroxy-2,5-bis(((E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)oxymethyl)-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)oxymethyl)oxan-2-yl)oxyoxolan-3-yl) (E)-3-(4-hydroxyphenyl)prop-2-enoateCHEMBL505183DTXSID901317627
Molecular Weight
1016.9 g/mol
Molecular Formula
C51H52O22
Num Rotatable Bonds
20