ITCMDBv1
IngredientID 30186

Platycodin d

C57H92O28

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Relationship Network

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

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Herb: 4Ingredient: 1Reference: 6Target: 12Links: 22
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30186
Core Entity Id
36737
Source Entity Count
1
Preferred Name
Platycodin d
Name En
Pubchem Id
162859
Smiles Canonical
CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(CO)CO)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)O)O)O)O)OC9C(C(C(CO9)O)OC1C(C(CO1)(CO)O)O)O
Molecular Formula
C57H92O28
Molecular Weight
1225.3350
Inchikey
CYBWUNOAQPMRBA-NDTOZIJESA-N
Inchi
InChI=1S/C57H92O28/c1-23-40(81-45-39(72)41(28(64)18-76-45)82-49-43(73)56(75,21-61)22-78-49)36(69)38(71)46(79-23)83-42-33(66)27(63)17-77-48(42)85-50(74)57-12-11-51(2,3)13-25(57)24-7-8-30-52(4)14-26(62)44(84-47-37(70)35(68)34(67)29(16-58)80-47)55(19-59,20-60)31(52)9-10-53(30,5)54(24,6)15-32(57)65/h7,23,25-49,58-73,75H,8-22H2,1-6H3/t23-,25-,26-,27-,28+,29+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39+,40-,41-,42+,43-,44-,45-,46-,47-,48-,49-,52+,53+,54+,56+,57+/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H](C7(CO)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O
Cas Id
58479-68-8
Ob Score
7.6028
Mol Logp
-5.3782
Num H Donors
17
Num H Acceptors
28
Num Rotatable Bonds
14
Drug Likeness
0.0440
Polar Surface Area
453.0000
Molecular Volume
800.0000
Alogp
-4.0000

Names

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

Name
2,3,16,23,24-pentahydroxy-12-oleanen-28-oic acid; (2beta,3beta,16alpha)-form,3-o-beta-d-glucopyranoside,28-o-[beta-d-apiofuranosyl-(1→3)-beta-d-xylopyranosyl-(1→4)-alpha-l-rhamnopyranosyl-(1→2)-alpha-l-arabinopyranosyl] ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,3,16,23,24-pentahydroxy-12-oleanen-28-oic acid; (2beta,3beta,16alpha)-form,3-o-beta-d-glucopyranoside,28-o-[beta-d-apiofuranosyl-(1→3)-beta-d-xylopyranosyl-(1→4)-alpha-l-rhamnopyranosyl-(1→2)-alpha-l-arabinopyranosyl] ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Platycodin D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Platycodin D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Platycodin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Platycodin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Platycodin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
桔梗
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIE GENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Balloonflower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
58479-68-8
Role
alias
Source
HERB_v2
Preferred
No
Name
58479-68-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:70436
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:70436
Role
alias
Source
HERB_v2
Preferred
No
Name
CWJ06TA2GI
Role
alias
Source
HERB_v2
Preferred
No
Name
CWJ06TA2GI
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD09952590
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD09952590
Role
alias
Source
HERB_v2
Preferred
No
Name
Olean-12-en-28-oic acid, 3-(beta-D-glucopyranosyloxy)-2,16,23,24-tetrahydroxy-, O-D-apio-beta-D-furanosyl-(1-3)-O-beta-D-xylopyranosyl-(1-4)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-L-arabinopyranosyl ester, (2beta,3beta,16alpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Olean-12-en-28-oic acid, 3-(beta-D-glucopyranosyloxy)-2,16,23,24-tetrahydroxy-, O-D-apio-beta-D-furanosyl-(1-3)-O-beta-D-xylopyranosyl-(1-4)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-L-arabinopyranosyl ester, (2beta,3beta,16alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Platycodin-D
Role
alias
Source
itcmdb_public
Preferred
No
Name
PlatycodinD
Role
alias
Source
HERB_v2
Preferred
No
Name
SINGLEEX PLATYCODIN D 98
Role
alias
Source
itcmdb_public
Preferred
No
Name
SINGLEEX PLATYCODIN D 98
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-CWJ06TA2GI
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-CWJ06TA2GI
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2,3,16,23,24-pentahydroxy-12-oleanen-28-oic acid; (2beta,3beta,16alpha)-form,3-o-beta-d-glucopyranoside,28-o-[beta-d-apiofuranosyl-(1→3)-beta-d-xylopyranosyl-(1→4)-alpha-l-rhamnopyranosyl-(1→2)-alpha-l-arabinopyranosyl] ester桔梗JIE GENGBalloonflower58479-68-8CHEBI:70436CWJ06TA2GIMFCD09952590Olean-12-en-28-oic acid, 3-(beta-D-glucopyranosyloxy)-2,16,23,24-tetrahydroxy-, O-D-apio-beta-D-furanosyl-(1-3)-O-beta-D-xylopyranosyl-(1-4)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-L-arabinopyranosyl ester, (2beta,3beta,16alpha)-Platycodin-DPlatycodinDSINGLEEX PLATYCODIN D 98UNII-CWJ06TA2GI

Cross References

Trusted external identifiers retained for this final record.

Cas
58479-68-8
Hit
C0668
Herb
HBIN003802HBIN040205
Npass
NPC37860
Tcmid
175181751917520
Tcmsp
MOL006074
Sym Map
SMIT01577SMIT02608SMIT02609SMIT07752
Tcm Id
1573170059016
Pub Chem
162859
Tcmbank
TCMBANKIN044319TCMBANKIN060187
Etcm Ingredient
Platycodin D
Itcmdb Generated
ITX-INGREDIENT-8CAF4BA6FC3FITX-INGREDIENT-CAAC683CC987

Attributes

Merged source attributes and domain-specific metadata.

Alog P
-4
In Ch I
InChI=1S/C57H92O28/c1-23-40(81-45-39(72)41(28(64)18-76-45)82-49-43(73)56(75,21-61)22-78-49)36(69)38(71)46(79-23)83-42-33(66)27(63)17-77-48(42)85-50(74)57-12-11-51(2,3)13-25(57)24-7-8-30-52(4)14-26(62)44(84-47-37(70)35(68)34(67)29(16-58)80-47)55(19-59,20-60)31(52)9-10-53(30,5)54(24,6)15-32(57)65/h7,23,25-49,58-73,75H,8-22H2,1-6H3/t23-,25-,26-,27-,28+,29+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39+,40-,41-,42+,43-,44-,45-,46-,47-,48-,49-,52+,53+,54+,56+,57+/m0/s1
Mol Wt
1225.335000000001
Cas Id
58479-68-8
Smiles
CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(CO)CO)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)O)O)O)O)OC9C(C(C(CO9)O)OC1C(C(CO1)(CO)O)O)O
37 Flag
37
C Count
57
Mol Log P
-5.378199999999992
N Count
0
O Count
28
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
CYBWUNOAQPMRBA-NDTOZIJESA-N
Ob Score
7.602755079
Suppress
1
Tcm Name
桔梗
Tcm Name2
JIE GENG
Mol2 Path
/TCM_database/2007_3d_all/17532.mol2
Reference
1521, 3268, 4415, 5508
Num Hdonors
17
Tcm Name En
Balloonflower
Num H Donors
17
Drug Likeness
0.044
Num Hacceptors
28
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H](C7(CO)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O
Molecule Weight
1225.49
Num H Acceptors
28
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(CO)CO)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)O)O)O)O)OC9C(C(C(CO9)O)OC1C(C(CO1)(CO)O)O)O
Molecular Weight
1224.580
Molecular Volume
800
Molecular Weight
12251225.3 g/mol
Molecule Formula
C57H92O28|C63H102O33
Molecular Formula
C57H92O28
Molecular Formula
C57H92O28
Molecular Formula
C57H92O28
Num Rotatable Bonds
14
Link Ingredient Id
1577.0
Num Rotatable Bonds
15
Molecular Polar Surface Area
453
Fda Maximum Daily Dose (Fdamdd)
0.043
Quantitative Estimate Of Drug Likeness（Qed）
0.044