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
- 23656
- Core Entity Id
- 29480
- Source Entity Count
- 1
- Preferred Name
- Kamebacetal b
- Name En
- Pubchem Id
- 122371097
- Smiles Canonical
- CCOC1C23C4CCC5C(C4(C(O1)CC2C(CCC3O)(C)C)C(=O)C5=C)O
- Molecular Formula
- C22H32O5
- Molecular Weight
- 376.4930
- Inchikey
- LNQMMUPRAOTZMT-CGTJAJAESA-N
- Inchi
- InChI=1S/C22H32O5/c1-5-26-19-21-13-7-6-12-11(2)17(24)22(13,18(12)25)16(27-19)10-14(21)20(3,4)9-8-15(21)23/h12-16,18-19,23,25H,2,5-10H2,1,3-4H3/t12-,13-,14+,15-,16+,18-,19?,21+,22-/m0/s1
- Isomeric Smiles
- CCOC1[C@]23[C@@H]4CC[C@@H]5[C@@H]([C@@]4([C@H](O1)C[C@@H]2C(CC[C@@H]3O)(C)C)C(=O)C5=C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.4474
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7240
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kamebacetal b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kamebacetal b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
kamebacetal b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032019
Tcmid
12118
Pub Chem
122371097
Tcmbank
TCMBANKIN042671
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H32O5/c1-5-26-19-21-13-7-6-12-11(2)17(24)22(13,18(12)25)16(27-19)10-14(21)20(3,4)9-8-15(21)23/h12-16,18-19,23,25H,2,5-10H2,1,3-4H3/t12-,13-,14+,15-,16+,18-,19?,21+,22-/m0/s1
Mol Wt
376.4930000000001
Smiles
CCOC1C23C4CCC5C(C4(C(O1)CC2C(CCC3O)(C)C)C(=O)C5=C)O
Mol Log P
2.447400000000001
In Ch Ikey
LNQMMUPRAOTZMT-CGTJAJAESA-N
Mol2 Path
/TCM_database/2007_3d_all/12122.mol2
Reference
4067
Num Hdonors
2
Drug Likeness
0.724
Num Hacceptors
5
Isomeric Smiles
CCOC1[C@]23[C@@H]4CC[C@@H]5[C@@H]([C@@]4([C@H](O1)C[C@@H]2C(CC[C@@H]3O)(C)C)C(=O)C5=C)O
Canonical Smiles
CCOC1C23C4CCC5C(C4(C(O1)CC2C(CCC3O)(C)C)C(=O)C5=C)O
Molecular Weight
376.5 g/mol
Molecular Formula
C22H32O5
Molecular Formula
C22H32O5
Num Rotatable Bonds
2