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
- 32883
- Core Entity Id
- 39744
- Source Entity Count
- 1
- Preferred Name
- Sculponeatin c
- Name En
- Pubchem Id
- 46883441
- Smiles Canonical
- CC12CCC3C4(C1C(O3)OC2)COC(=O)C56C4C(CC(C5)C(=C)C6=O)O
- Molecular Formula
- C20H24O6
- Molecular Weight
- 360.4060
- Inchikey
- JWBVQJZXSQDXKU-ZYPWQORTSA-N
- Inchi
- InChI=1S/C20H24O6/c1-9-10-5-11(21)13-19(6-10,15(9)22)17(23)25-8-20(13)12-3-4-18(2)7-24-16(26-12)14(18)20/h10-14,16,21H,1,3-8H2,2H3/t10-,11-,12-,13-,14-,16+,18+,19+,20+/m1/s1
- Isomeric Smiles
- C[C@@]12CC[C@@H]3[C@@]4([C@@H]1[C@H](O3)OC2)COC(=O)[C@]56[C@H]4[C@@H](C[C@H](C5)C(=C)C6=O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.2134
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3970
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sculponeatin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sculponeatin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
sculponeatin c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL1081517
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1081517
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL1081517
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043477
Tcmid
19561
Pub Chem
4688344170698231
Tcmbank
TCMBANKIN040155
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H24O6/c1-9-10-5-11(21)13-19(6-10,15(9)22)17(23)25-8-20(13)12-3-4-18(2)7-24-16(26-12)14(18)20/h10-14,16,21H,1,3-8H2,2H3/t10-,11-,12-,13-,14-,16+,18+,19+,20+/m1/s1
Mol Wt
360.4060000000001
Smiles
CC12CCC3C4(C1C(O3)OC2)COC(=O)C56C4C(CC(C5)C(=C)C6=O)O
Mol Log P
1.2134
In Ch Ikey
JWBVQJZXSQDXKU-ZYPWQORTSA-N
Mol2 Path
/TCM_database/2007_3d_all/19576.mol2
Reference
4067
Num Hdonors
1
Drug Likeness
0.397
Num Hacceptors
6
Isomeric Smiles
C[C@@]12CC[C@@H]3[C@@]4([C@@H]1[C@H](O3)OC2)COC(=O)[C@]56[C@H]4[C@@H](C[C@H](C5)C(=C)C6=O)O
Canonical Smiles
CC12CCC3C4(C1C(O3)OC2)COC(=O)C56C4C(CC(C5)C(=C)C6=O)O
Herb Alias Names
CHEMBL1081517
Molecular Weight
360.4 g/mol
Molecular Formula
C20H24O6
Molecular Formula
C20H24O6
Num Rotatable Bonds
0