Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25681
- Core Entity Id
- 31739
- Source Entity Count
- 1
- Preferred Name
- Marsdekoside c
- Name En
- Pubchem Id
- 163009827
- Smiles Canonical
- CO[C@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](OC)C[C@H](O[C@@H]4CC[C@]5(C)[C@H](CC[C@]6(O)[C@@H]5C[C@@H](OC(C)=O)[C@@]5(C)[C@]6(O)CC[C@@]5(O)[C@H](C)OC(C)=O)C4)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O
- Molecular Formula
- C46H76O18
- Molecular Weight
- 916.5000
- Inchikey
- QWXNVJDFMDISDX-JFOKLHSTSA-N
- Inchi
- InChI=1S/C46H76O18/c1-22-36(49)40(56-11)37(50)41(59-22)64-39-24(3)58-35(20-31(39)55-10)63-38-23(2)57-34(19-30(38)54-9)62-29-13-14-42(7)28(18-29)12-15-45(52)32(42)21-33(61-27(6)48)43(8)44(51,16-17-46(43,45)53)25(4)60-26(5)47/h22-25,28-41,49-53H,12-21H2,1-11H3/t22-,23-,24-,25+,28-,29-,30+,31-,32-,33-,34+,35+,36-,37-,38-,39-,40-,41+,42-,43-,44-,45+,46-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.5000
- Num H Donors
- 5
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 14
- Drug Likeness
- Polar Surface Area
- 237.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Marsdekoside C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Marsdekoside C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Marsdekoside c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Marsdekoside c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
大叶牛奶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA YE NIU NAI CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ko Condorvine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
大叶牛奶菜DA YE NIU NAI CAIKo Condorvine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034515
Tcmid
25547
Tcmbank
TCMBANKIN043526
Etcm Ingredient
Marsdekoside C
Itcmdb Generated
ITX-INGREDIENT-BE9FAF7D3841
Attributes
Merged source attributes and domain-specific metadata.
Smiles
[C@@]1([H])(C([H])([H])[H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(C([H])([H])[H])O[C@@]([H])(O[C@]3([H])[C@@]([H])(C([H])([H])[H])O[C@@]([H])(O[C@@]4([H])C([H])([H])[C@]5([H])[C@](C([H])([H])[H])([C@@]([H]
)(C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@](C([H])([H])[H])([C@@]([C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[H])(O[H])C([H])([H])C6([H])[H])[C@]67O[H])[C@@]7(O[H])C([H])([H])C5([H])[H])C([H])([
H])C4([H])[H])C([H])([H])[C@]3([H])OC([H])([H])[H])C([H])([H])[C@@]2([H])OC([H])([H])[H])[C@]([H])(O[H])[C@]([H])(OC([H])([H])[H])[C@]1([H])O[H]
Tcm Name
大叶牛奶菜
Tcm Name2
DA YE NIU NAI CAI
Mol2 Path
/TCM_database/2003_3d_all/5220.mol2
Reference
200
Tcm Name En
Ko Condorvine
Molecular Weight
916.500
Molecular Formula
C46H76O18
Molecular Formula
C46H76O18
Molecular Formula
C46H76O18
Fda Maximum Daily Dose (Fdamdd)
0.880
Quantitative Estimate Of Drug Likeness（Qed）
0.140