Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33358
- Core Entity Id
- 40271
- Source Entity Count
- 1
- Preferred Name
- Simalikalactone d
- Name En
- Pubchem Id
- 118701222
- Smiles Canonical
- CCC(C)C(=O)OC1C2C3(C(C(C4C2(CO3)C(CC5C4(C(C(=O)C=C5C)O)C)OC1=O)O)O)C
- Molecular Formula
- C25H34O9
- Molecular Weight
- 478.5380
- Inchikey
- OKIKYYZNNZCZRX-UWGUCYGSSA-N
- Inchi
- InChI=1S/C25H34O9/c1-6-10(2)21(30)34-16-18-24(5)20(29)15(27)17-23(4)12(11(3)7-13(26)19(23)28)8-14(33-22(16)31)25(17,18)9-32-24/h7,10,12,14-20,27-29H,6,8-9H2,1-5H3/t10-,12+,14-,15-,16-,17-,18+,19-,20+,23+,24+,25-/m1/s1
- Isomeric Smiles
- CC[C@@H](C)C(=O)O[C@@H]1[C@H]2[C@]3([C@H]([C@@H]([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.5289
- Num H Donors
- 3
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4960
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Simalikalactone D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Simalikalactone D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Simalikalactone d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Simalikalactone d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
simalikalactone d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Simalikalactone D
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Simalikalactone D
Role
alias
Source
itcmdb_public
Preferred
No
Name
35321-80-3
Role
alias
Source
HERB_v2
Preferred
No
Name
35321-80-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
7X8H7357FU
Role
alias
Source
itcmdb_public
Preferred
No
Name
7X8H7357FU
Role
alias
Source
HERB_v2
Preferred
No
Name
C08783
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08783
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1650039
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID40956754
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40956754
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-266494
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-266494
Role
alias
Source
HERB_v2
Preferred
No
Name
OKIKYYZNNZCZRX-UWGUCYGSSA-
Role
alias
Source
HERB_v2
Preferred
No
Name
OKIKYYZNNZCZRX-UWGUCYGSSA-
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1276685
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1276685
Role
alias
Source
itcmdb_public
Preferred
No
Name
Simalikilactone D
Role
alias
Source
HERB_v2
Preferred
No
Name
Simalikilactone D
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Simalikalactone D35321-80-37X8H7357FUC08783CHEMBL1650039DTXSID40956754NSC-266494OKIKYYZNNZCZRX-UWGUCYGSSA-SCHEMBL1276685Simalikilactone D
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044045
Tcmid
19884
Sym Map
SMIT17714
Tcm Id
23905953
Pub Chem
11870122215161842441808653976711208
Tcmbank
TCMBANKIN000985
Etcm Ingredient
Simalikalactone D
Itcmdb Generated
ITX-INGREDIENT-8611BAA95966
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C25H34O9/c1-6-10(2)21(30)34-16-18-24(5)20(29)15(27)17-23(4)12(11(3)7-13(26)19(23)28)8-14(33-22(16)31)25(17,18)9-32-24/h7,10,12,14-20,27-29H,6,8-9H2,1-5H3/t10-,12+,14-,15-,16-,17-,18+,19-,20+,23+,24+,25-/m1/s1
Mol Wt
478.5380000000002
Smiles
CCC(C)C(=O)OC1C2C3(C(C(C4C2(CO3)C(CC5C4(C(C(=O)C=C5C)O)C)OC1=O)O)O)C
Mol Log P
0.5289000000000007
Version
v1,v2
In Ch Ikey
OKIKYYZNNZCZRX-UWGUCYGSSA-N
Suppress
0
Num Hdonors
3
Drug Likeness
0.496
Num Hacceptors
9
Isomeric Smiles
CC[C@@H](C)C(=O)O[C@@H]1[C@H]2[C@]3([C@H]([C@@H]([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C
Canonical Smiles
CCC(C)C(=O)OC1C2C3(C(C(C4C2(CO3)C(CC5C4(C(C(=O)C=C5C)O)C)OC1=O)O)O)C
Herb Alias Names
Simalikilactone D35321-80-3(+)-Simalikalactone DOKIKYYZNNZCZRX-UWGUCYGSSA-NSC-266494SCHEMBL1276685DTXSID409567547X8H7357FUC08783
Molecular Weight
478.220
Molecular Weight
478.5 g/mol
Molecular Formula
C25H34O9
Molecular Formula
C25H34O9
Molecular Formula
C25H34O9
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.320
Quantitative Estimate Of Drug Likeness（Qed）
0.446