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
- 32843
- Core Entity Id
- 39700
- Source Entity Count
- 1
- Preferred Name
- Scopanolal
- Name En
- Pubchem Id
- 11026267
- Smiles Canonical
- CC(=CC=O)CCC1C(=C)CC(C2C1(CCCC2(C)CO)C)OC(=O)C3=CC=CC=C3
- Molecular Formula
- C27H36O4
- Molecular Weight
- 424.5810
- Inchikey
- IQFDAOLIRBRVJU-BRNZMSAPSA-N
- Inchi
- InChI=1S/C27H36O4/c1-19(13-16-28)11-12-22-20(2)17-23(31-25(30)21-9-6-5-7-10-21)24-26(3,18-29)14-8-15-27(22,24)4/h5-7,9-10,13,16,22-24,29H,2,8,11-12,14-15,17-18H2,1,3-4H3/b19-13+/t22-,23-,24+,26+,27-/m1/s1
- Isomeric Smiles
- C/C(=C\C=O)/CC[C@@H]1C(=C)C[C@H]([C@@H]2[C@@]1(CCC[C@@]2(C)CO)C)OC(=O)C3=CC=CC=C3
- Cas Id
- Ob Score
- Mol Logp
- 5.5185
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Scopanolal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Scopanolal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Scopanolal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
scopanolal
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043434
Npass
NPC312100
Tcmid
19523
Pub Chem
11026267
Tcmbank
TCMBANKIN042547
Etcm Ingredient
Scopanolal
Itcmdb Generated
ITX-INGREDIENT-E08B00237F42
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H36O4/c1-19(13-16-28)11-12-22-20(2)17-23(31-25(30)21-9-6-5-7-10-21)24-26(3,18-29)14-8-15-27(22,24)4/h5-7,9-10,13,16,22-24,29H,2,8,11-12,14-15,17-18H2,1,3-4H3/b19-13+/t22-,23-,24+,26+,27-/m1/s1
Mol Wt
424.5810000000001
Smiles
CC(=CC=O)CCC1C(=C)CC(C2C1(CCCC2(C)CO)C)OC(=O)C3=CC=CC=C3
Mol Log P
5.518500000000007
In Ch Ikey
IQFDAOLIRBRVJU-BRNZMSAPSA-N
Mol2 Path
/TCM_database/2007_3d_all/19538.mol2
Reference
4703
Num Hdonors
1
Drug Likeness
0.271
Num Hacceptors
4
Isomeric Smiles
C/C(=C\C=O)/CC[C@@H]1C(=C)C[C@H]([C@@H]2[C@@]1(CCC[C@@]2(C)CO)C)OC(=O)C3=CC=CC=C3
Canonical Smiles
CC(=CC=O)CCC1C(=C)CC(C2C1(CCCC2(C)CO)C)OC(=O)C3=CC=CC=C3
Molecular Weight
424.260
Molecular Weight
424.6 g/mol
Molecular Formula
C27H36O4
Molecular Formula
C27H36O4
Molecular Formula
C27H36O4
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.498
Quantitative Estimate Of Drug Likeness（Qed）
0.271