Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38973
- Core Entity Id
- 69374
- Source Entity Count
- 1
- Preferred Name
- 16-oxo-platycodin d
- Name En
- Pubchem Id
- 177827524
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4=O)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
- C57H90O28
- Molecular Weight
- 1223.4700
- Inchikey
- UMVWSBWUXRNDSW-BQPOLKMBSA-N
- Inchi
- InChI=1S/C57H90O28/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/h7,23,25-31,33-49,58-64,66-73,75H,8-22H2,1-6H3/t23-,25-,26-,27-,28+,29+,30+,31+,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
- Cas Id
- Ob Score
- 7.8418
- Mol Logp
- -4.0000
- Num H Donors
- 16
- Num H Acceptors
- 28
- Num Rotatable Bonds
- 15
- Drug Likeness
- Polar Surface Area
- 450.0000
- Molecular Volume
- 798.0000
- Alogp
- -4.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
16-Oxo-Platycodin D
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
16-Oxo-Platycodin D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
16-oxo-platycodin D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
16-oxo-platycodin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
16-oxo-platycodin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
16-oxo-platycodin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001949
Tcmsp
MOL006021
Sym Map
SMIT07702
Tcmbank
TCMBANKIN045197
Etcm Ingredient
16-oxo-platycodin D
Itcmdb Generated
ITX-INGREDIENT-867FC6E03D95
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
-4
37 Flag
37
C Count
57
N Count
0
O Count
28
P Count
0
S Count
0
Version
v1,v2
Ob Score
7.8418227.8418223597.842
Suppress
0
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/2.清化热痰药(15-15)/桔梗/Structure/16-oxo-platycodin D.mol2
Num H Donors
16
Molecule Weight
1223.47
Num H Acceptors
28
Molecular Weight
1222.560
Molecular Volume
798
Molecular Weight
1223.47
Molecular Formula
C57H90O28
Num Rotatable Bonds
15
Molecular Polar Surface Area
450
Fda Maximum Daily Dose (Fdamdd)
0.848
Quantitative Estimate Of Drug Likeness（Qed）
0.033