Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Target: 1Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31957
- Core Entity Id
- 38711
- Source Entity Count
- 1
- Preferred Name
- Robustadial a
- Name En
- Pubchem Id
- 118701098
- Smiles Canonical
- CC(C)CC1CC2(CCC3CC2C3(C)C)OC4=C(C(=C(C(=C14)O)C=O)O)C=O
- Molecular Formula
- C23H30O5
- Molecular Weight
- 386.4880
- Inchikey
- SULUCYRQUAHFJK-MJDLOBTFSA-N
- Inchi
- InChI=1S/C23H30O5/c1-12(2)7-13-9-23(6-5-14-8-17(23)22(14,3)4)28-21-16(11-25)19(26)15(10-24)20(27)18(13)21/h10-14,17,26-27H,5-9H2,1-4H3/t13-,14-,17+,23+/m0/s1
- Isomeric Smiles
- CC(C)C[C@H]1C[C@@]2(CC[C@H]3C[C@@H]2C3(C)C)OC4=C(C(=C(C(=C14)O)C=O)O)C=O
- Cas Id
- Ob Score
- Mol Logp
- 4.8299
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7240
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Robustadial A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Robustadial A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Robustadial a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Robustadial a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
robustadial a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Robustadial A
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Robustadial A
Role
alias
Source
HERB_v2
Preferred
No
Name
88130-99-8
Role
alias
Source
HERB_v2
Preferred
No
Name
88130-99-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50241608
Role
alias
Source
TCMBank
Preferred
No
Name
C09966
Role
alias
Source
HERB_v2
Preferred
No
Name
C09966
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8880
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8880
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1800366
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1800366
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL509920
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID201007954
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201007954
Role
alias
Source
itcmdb_public
Preferred
No
Name
Euglobal Am 1
Role
alias
Source
HERB_v2
Preferred
No
Name
Euglobal Am 1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Robustadial A
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL134861
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL134861
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spiro(2H-1-benzopyran-2,2'-bicyclo(3.1.1)heptane)-6,8-dicarboxaldehyde,3,4-dihydro-5,7-dihydroxy-6',6'-dimethyl-4-(2-methylpropyl)-, (1'R,2R,4S,5'S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spiro(2H-1-benzopyran-2,2'-bicyclo(3.1.1)heptane)-6,8-dicarboxaldehyde,3,4-dihydro-5,7-dihydroxy-6',6'-dimethyl-4-(2-methylpropyl)-, (1'R,2R,4S,5'S)-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Robustadial A88130-99-8BDBM50241608C09966CHEBI:8880CHEMBL1800366CHEMBL509920DTXSID201007954Euglobal Am 1SCHEMBL134861Spiro(2H-1-benzopyran-2,2'-bicyclo(3.1.1)heptane)-6,8-dicarboxaldehyde,3,4-dihydro-5,7-dihydroxy-6',6'-dimethyl-4-(2-methylpropyl)-, (1'R,2R,4S,5'S)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042356
Tcmid
18847
Sym Map
SMIT17489
Pub Chem
118701098159204
Tcmbank
TCMBANKIN007231
Etcm Ingredient
Robustadial A
Itcmdb Generated
ITX-INGREDIENT-6F4A4F816280
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C23H30O5/c1-12(2)7-13-9-23(6-5-14-8-17(23)22(14,3)4)28-21-16(11-25)19(26)15(10-24)20(27)18(13)21/h10-14,17,26-27H,5-9H2,1-4H3/t13-,14-,17+,23+/m0/s1
Mol Wt
386.4880000000001
Smiles
CC(C)CC1CC2(CCC3CC2C3(C)C)OC4=C(C(=C(C(=C14)O)C=O)O)C=O
Mol Log P
4.829900000000007
Version
v1,v2
In Ch Ikey
SULUCYRQUAHFJK-MJDLOBTFSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.724
Num Hacceptors
5
Isomeric Smiles
CC(C)C[C@H]1C[C@@]2(CC[C@H]3C[C@@H]2C3(C)C)OC4=C(C(=C(C(=C14)O)C=O)O)C=O
Canonical Smiles
CC(C)CC1CC2(CCC3CC2C3(C)C)OC4=C(C(=C(C(=C14)O)C=O)O)C=O
Herb Alias Names
88130-99-8CHEBI:8880Euglobal Am 1(-)-Robustadial AC09966CHEMBL1800366SCHEMBL134861DTXSID201007954Spiro(2H-1-benzopyran-2,2'-bicyclo(3.1.1)heptane)-6,8-dicarboxaldehyde,3,4-dihydro-5,7-dihydroxy-6',6'-dimethyl-4-(2-methylpropyl)-, (1'R,2R,4S,5'S)-
Molecular Weight
386.210
Molecular Weight
386.5 g/mol
Molecular Formula
C23H30O5
Molecular Formula
C23H30O5
Molecular Formula
C23H30O5
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.913
Quantitative Estimate Of Drug Likeness（Qed）
0.724