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
- 35725
- Core Entity Id
- 42898
- Source Entity Count
- 1
- Preferred Name
- Trigofoenoside e
- Name En
- Pubchem Id
- 54583376
- Smiles Canonical
- CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(CO7)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O
- Molecular Formula
- C50H82O22
- Molecular Weight
- 1035.1840
- Inchikey
- SVCOZYRNFNGOCW-SHFRDDTKSA-N
- Inchi
- InChI=1S/C50H82O22/c1-20(18-64-44-39(60)37(58)35(56)30(16-51)68-44)8-13-50(63)21(2)32-29(72-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,32)5)67-47-43(71-46-40(61)36(57)33(54)22(3)66-46)41(62)42(31(17-52)69-47)70-45-38(59)34(55)28(53)19-65-45/h6,20-22,24-47,51-63H,7-19H2,1-5H3/t20-,21+,22+,24+,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+,50-/m1/s1
- Isomeric Smiles
- C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.3682
- Num H Donors
- 13
- Num H Acceptors
- 22
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.0810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Trigofoenoside E
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Trigofoenoside E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Trigofoenoside E
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Trigofoenoside e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trigofoenoside e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
trigofoenoside e
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL1761956
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1761956
Role
alias
Source
itcmdb_public
Preferred
No
Name
coreajaponins A
Role
alias
Source
itcmdb_public
Preferred
No
Name
coreajaponins A
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL1761956coreajaponins A
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047050
Npass
NPC249265
Tcmid
21637
Sym Map
SMIT27291
Pub Chem
54583376
Tcmbank
TCMBANKIN049325
Etcm Ingredient
Trigofoenoside E
Itcmdb Generated
ITX-INGREDIENT-485459FFCB63ITX-INGREDIENT-84EEA43760B4
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C50H82O22/c1-20(18-64-44-39(60)37(58)35(56)30(16-51)68-44)8-13-50(63)21(2)32-29(72-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,32)5)67-47-43(71-46-40(61)36(57)33(54)22(3)66-46)41(62)42(31(17-52)69-47)70-45-38(59)34(55)28(53)19-65-45/h6,20-22,24-47,51-63H,7-19H2,1-5H3/t20-,21+,22+,24+,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+,50-/m1/s1
Mol Wt
1035.184
Smiles
CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(CO7)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O
Mol Log P
-2.368199999999984
Version
v2
In Ch Ikey
SVCOZYRNFNGOCW-SHFRDDTKSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/21653.mol2
Reference
2458
Num Hdonors
13
Drug Likeness
0.081
Num Hacceptors
22
Isomeric Smiles
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O
Canonical Smiles
CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(CO7)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O
Herb Alias Names
coreajaponins ACHEMBL1761956
Molecular Weight
1034.530
Molecular Formula
C50H82O22
Molecular Formula
C50H82O22
Molecular Formula
C50H82O22
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.006
Quantitative Estimate Of Drug Likeness（Qed）
0.081