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
- 17969
- Core Entity Id
- 23148
- Source Entity Count
- 1
- Preferred Name
- Elephantopin
- Name En
- Pubchem Id
- 442206
- Smiles Canonical
- CC(=C)C(=O)OC1CC2=CC(CC3(C(O3)C4C1C(=C)C(=O)O4)C)OC2=O
- Molecular Formula
- C19H20O7
- Molecular Weight
- 360.3620
- Inchikey
- WIQOUTANBFOBPB-KIVXNUBRSA-N
- Inchi
- InChI=1S/C19H20O7/c1-8(2)16(20)24-12-6-10-5-11(23-18(10)22)7-19(4)15(26-19)14-13(12)9(3)17(21)25-14/h5,11-15H,1,3,6-7H2,2,4H3/t11-,12-,13+,14-,15+,19+/m0/s1
- Isomeric Smiles
- CC(=C)C(=O)O[C@H]1CC2=C[C@@H](C[C@@]3([C@H](O3)[C@@H]4[C@@H]1C(=C)C(=O)O4)C)OC2=O
- Cas Id
- Ob Score
- Mol Logp
- 1.3752
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3180
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Elephantopin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Elephantopin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
elephantopin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
13017-11-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
13017-11-3
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4773
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4773
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL400927
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL400927
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPR0103090004
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPR0103090004
Role
alias
Source
HERB_v2
Preferred
No
Name
NCI60_000002
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCI60_000002
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC100046
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC100046
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL8401219
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL8401219
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,3R,5R,6S,10R,11S)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 2-methylprop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,3R,5R,6S,10R,11S)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 2-methylprop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoelephantopin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isoelephantopin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL4793677
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
13017-11-3CHEBI:4773CHEMBL400927LMPR0103090004NCI60_000002NSC100046SCHEMBL8401219[(1R,3R,5R,6S,10R,11S)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 2-methylprop-2-enoateIsoelephantopinCHEMBL4793677
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024982HBIN030703
Tcmid
6750
Tcm Id
199841998522494465320208
Pub Chem
4422067130819011222133
Tcmbank
TCMBANKIN008361TCMBANKIN025002
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H20O7/c1-8(2)16(20)24-12-6-10-5-11(23-18(10)22)7-19(4)15(26-19)14-13(12)9(3)17(21)25-14/h5,11-15H,1,3,6-7H2,2,4H3/t11-,12-,13+,14-,15+,19+/m0/s1
Mol Wt
360.3620000000001
Smiles
CC(=C)C(=O)OC1CC2=CC(CC3(C(O3)C4C1C(=C)C(=O)O4)C)OC2=O
Mol Log P
1.3752
In Ch Ikey
WIQOUTANBFOBPB-KIVXNUBRSA-N
Num Hdonors
0
Drug Likeness
0.318
Num Hacceptors
7
Isomeric Smiles
CC(=C)C(=O)O[C@H]1CC2=C[C@@H](C[C@@]3([C@H](O3)[C@@H]4[C@@H]1C(=C)C(=O)O4)C)OC2=O
Canonical Smiles
CC(=C)C(=O)OC1CC2=CC(CC3(C(O3)C4C1C(=C)C(=O)O4)C)OC2=O
Herb Alias Names
13017-11-3CHEBI:4773[(1R,3R,5R,6S,10R,11S)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 2-methylprop-2-enoateNSC100046NSC-100046CHEMBL400927SCHEMBL8401219LMPR0103090004NCI60_000002
Molecular Weight
360.4 g/mol
Molecular Formula
C19H20O7
Molecular Formula
C19H20O7
Num Rotatable Bonds
2