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
- 35726
- Core Entity Id
- 42900
- Source Entity Count
- 1
- Preferred Name
- Trigofoenoside e 1
- Name En
- Pubchem Id
- 76152868
- 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)OC
- Molecular Formula
- C51H84O22
- Molecular Weight
- 1049.2110
- Inchikey
- OGDZMTXQECKLNF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C51H84O22/c1-21(19-65-45-40(61)38(59)36(57)31(17-52)69-45)9-14-51(64-6)22(2)33-30(73-51)16-28-26-8-7-24-15-25(10-12-49(24,4)27(26)11-13-50(28,33)5)68-48-44(72-47-41(62)37(58)34(55)23(3)67-47)42(63)43(32(18-53)70-48)71-46-39(60)35(56)29(54)20-66-46/h7,21-23,25-48,52-63H,8-20H2,1-6H3
- Isomeric 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)OC
- Cas Id
- Ob Score
- Mol Logp
- -1.7141
- Num H Donors
- 12
- Num H Acceptors
- 22
- Num Rotatable Bonds
- 15
- 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 1
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Trigofoenoside E1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Trigofoenoside e 1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trigofoenoside e 1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
trigofoenoside e 1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Trigofoenoside E1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trigofoenoside E1
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Trigofoenoside E1
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047051
Tcmid
21638
Sym Map
SMIT27292
Pub Chem
76152868
Tcmbank
TCMBANKIN005252
Etcm Ingredient
Trigofoenoside E1
Itcmdb Generated
ITX-INGREDIENT-0003BDA3D5D7ITX-INGREDIENT-C3901CCF3578
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C51H84O22/c1-21(19-65-45-40(61)38(59)36(57)31(17-52)69-45)9-14-51(64-6)22(2)33-30(73-51)16-28-26-8-7-24-15-25(10-12-49(24,4)27(26)11-13-50(28,33)5)68-48-44(72-47-41(62)37(58)34(55)23(3)67-47)42(63)43(32(18-53)70-48)71-46-39(60)35(56)29(54)20-66-46/h7,21-23,25-48,52-63H,8-20H2,1-6H3
Mol Wt
1049.211
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)OC
Mol Log P
-1.714099999999984
Version
v2
In Ch Ikey
OGDZMTXQECKLNF-UHFFFAOYSA-N
Suppress
0
Num Hdonors
12
Drug Likeness
0.081
Num Hacceptors
22
Isomeric 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)OC
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)OC
Herb Alias Names
Trigofoenoside E1
Molecular Weight
1048.550
Molecular Weight
1049.2 g/mol
Molecular Formula
C51H84O22
Molecular Formula
C51H84O22
Molecular Formula
C51H84O22
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.008
Quantitative Estimate Of Drug Likeness（Qed）
0.081