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
- 14107
- Core Entity Id
- 18849
- Source Entity Count
- 1
- Preferred Name
- Cerleaside a
- Name En
- Pubchem Id
- 139053697
- Smiles Canonical
- CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC45C3CCC(C4=O)(C(CC5)C6=CC(=O)OC6)C)C)O)OC)O.O.O
- Molecular Formula
- C30H48O10
- Molecular Weight
- 568.7040
- Inchikey
- VHCGFCMJVMICFO-ARNUAZOGSA-N
- Inchi
- InChI=1S/C30H44O8.2H2O/c1-16-23(32)25(35-4)24(33)26(37-16)38-19-6-9-28(2)18(14-19)5-11-30-12-7-20(17-13-22(31)36-15-17)29(3,27(30)34)10-8-21(28)30;;/h13,16,18-21,23-26,32-33H,5-12,14-15H2,1-4H3;2*1H2/t16-,18+,19-,20+,21+,23-,24-,25+,26-,28-,29+,30+;;/m0../s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@]45[C@@H]3CC[C@@](C4=O)([C@H](CC5)C6=CC(=O)OC6)C)C)O)OC)O.O.O
- Cas Id
- Ob Score
- Mol Logp
- 1.6690
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cerleaside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cerleaside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cerleaside a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
cerleaside-A
Role
alias
Source
HERB_v2
Preferred
No
Name
cerleaside-A
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
cerleaside-A
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020155
Tcmid
3429
Pub Chem
139053697
Tcmbank
TCMBANKIN039621
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H44O8.2H2O/c1-16-23(32)25(35-4)24(33)26(37-16)38-19-6-9-28(2)18(14-19)5-11-30-12-7-20(17-13-22(31)36-15-17)29(3,27(30)34)10-8-21(28)30;;/h13,16,18-21,23-26,32-33H,5-12,14-15H2,1-4H3;2*1H2/t16-,18+,19-,20+,21+,23-,24-,25+,26-,28-,29+,30+;;/m0../s1
Mol Wt
568.7040000000004
Smiles
CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC45C3CCC(C4=O)(C(CC5)C6=CC(=O)OC6)C)C)O)OC)O.O.O
Mol Log P
1.669000000000001
In Ch Ikey
VHCGFCMJVMICFO-ARNUAZOGSA-N
Mol2 Path
/TCM_database/2007_3d_all/03429.mol2
Reference
3777
Num Hdonors
2
Drug Likeness
0.38
Num Hacceptors
8
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@]45[C@@H]3CC[C@@](C4=O)([C@H](CC5)C6=CC(=O)OC6)C)C)O)OC)O.O.O
Canonical Smiles
CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC45C3CCC(C4=O)(C(CC5)C6=CC(=O)OC6)C)C)O)OC)O.O.O
Herb Alias Names
cerleaside-A
Molecular Weight
568.7 g/mol
Molecular Formula
C30H48O10
Molecular Formula
C30H48O10
Num Rotatable Bonds
4