Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18850
- Core Entity Id
- 24131
- Source Entity Count
- 1
- Preferred Name
- Euophelline
- Name En
- Pubchem Id
- 101217036
- Smiles Canonical
- CCC(=O)OC1C2C(C34C(C(C(C(C3(C1OC(=O)C)COC(=O)C)OC(=O)C5=CC=CC=C5)O)OC(=O)C(C(C6=C(C=CC=N6)C(=O)OCC2(O4)C)C)C)(C)O)OC(=O)C7=CC=CC=C7
- Molecular Formula
- C47H51NO17
- Molecular Weight
- 901.9150
- Inchikey
- MSSOSOXUURLBHN-SYUJZEIISA-N
- Inchi
- InChI=1S/C47H51NO17/c1-8-31(51)61-35-32-36(62-41(54)28-16-11-9-12-17-28)47-45(7,57)37(63-40(53)25(3)24(2)33-30(20-15-21-48-33)43(56)59-22-44(32,6)65-47)34(52)38(64-42(55)29-18-13-10-14-19-29)46(47,23-58-26(4)49)39(35)60-27(5)50/h9-21,24-25,32,34-39,52,57H,8,22-23H2,1-7H3/t24-,25-,32+,34-,35+,36+,37-,38-,39+,44-,45-,46-,47-/m0/s1
- Isomeric Smiles
- CCC(=O)O[C@@H]1[C@@H]2[C@H]([C@]34[C@@]([C@H]([C@@H]([C@@H]([C@]3([C@@H]1OC(=O)C)COC(=O)C)OC(=O)C5=CC=CC=C5)O)OC(=O)[C@H]([C@@H](C6=C(C=CC=N6)C(=O)OC[C@@]2(O4)C)C)C)(C)O)OC(=O)C7=CC=CC=C7
- Cas Id
- Ob Score
- Mol Logp
- 3.4406
- Num H Donors
- 2
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.2310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Euophelline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Euophelline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Euophelline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Euophelline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
栓翅卫矛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHUAN CHI WEI MAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Corkywing Euonymus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
栓翅卫矛SHUAN CHI WEI MAOCorkywing Euonymus
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026097
Tcmid
7535
Pub Chem
101217036
Tcmbank
TCMBANKIN041476
Etcm Ingredient
Euophelline
Itcmdb Generated
ITX-INGREDIENT-1AB0FF5AA76C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C47H51NO17/c1-8-31(51)61-35-32-36(62-41(54)28-16-11-9-12-17-28)47-45(7,57)37(63-40(53)25(3)24(2)33-30(20-15-21-48-33)43(56)59-22-44(32,6)65-47)34(52)38(64-42(55)29-18-13-10-14-19-29)46(47,23-58-26(4)49)39(35)60-27(5)50/h9-21,24-25,32,34-39,52,57H,8,22-23H2,1-7H3/t24-,25-,32+,34-,35+,36+,37-,38-,39+,44-,45-,46-,47-/m0/s1
Mol Wt
901.9150000000001
Mol Log P
3.440600000000002
In Ch Ikey
MSSOSOXUURLBHN-SYUJZEIISA-N
Tcm Name
栓翅卫矛
Tcm Name2
SHUAN CHI WEI MAO
Mol2 Path
/TCM_database/2007_3d_all/07536.mol2
Reference
1928
Num Hdonors
2
Tcm Name En
Corkywing Euonymus
Drug Likeness
0.231
Num Hacceptors
18
Isomeric Smiles
CCC(=O)O[C@@H]1[C@@H]2[C@H]([C@]34[C@@]([C@H]([C@@H]([C@@H]([C@]3([C@@H]1OC(=O)C)COC(=O)C)OC(=O)C5=CC=CC=C5)O)OC(=O)[C@H]([C@@H](C6=C(C=CC=N6)C(=O)OC[C@@]2(O4)C)C)C)(C)O)OC(=O)C7=CC=CC=C7
Canonical Smiles
CCC(=O)OC1C2C(C34C(C(C(C(C3(C1OC(=O)C)COC(=O)C)OC(=O)C5=CC=CC=C5)O)OC(=O)C(C(C6=C(C=CC=N6)C(=O)OCC2(O4)C)C)C)(C)O)OC(=O)C7=CC=CC=C7
Molecular Weight
901.320
Molecular Weight
901.9 g/mol
Molecular Formula
C47H51NO17
Molecular Formula
C47H51NO17
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.006
Quantitative Estimate Of Drug Likeness（Qed）
0.231