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
- 22570
- Core Entity Id
- 28272
- Source Entity Count
- 1
- Preferred Name
- Isodonoicacid
- Name En
- Pubchem Id
- 158480
- Smiles Canonical
- CC(=O)OC1CCC(C(C12COC(=O)C34C2C(CC(C3)C(=C)C4=O)O)C(=O)O)(C)C
- Molecular Formula
- C22H28O8
- Molecular Weight
- 420.4580
- Inchikey
- YYLPICOTWQVMKZ-OWAWIEFQSA-N
- Inchi
- InChI=1S/C22H28O8/c1-10-12-7-13(24)15-21(8-12,17(10)25)19(28)29-9-22(15)14(30-11(2)23)5-6-20(3,4)16(22)18(26)27/h12-16,24H,1,5-9H2,2-4H3,(H,26,27)/t12-,13+,14+,15-,16-,21+,22+/m1/s1
- Isomeric Smiles
- CC(=O)O[C@H]1CCC([C@H]([C@@]12COC(=O)[C@]34[C@H]2[C@H](C[C@H](C3)C(=C)C4=O)O)C(=O)O)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 1.4945
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3910
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isodonoicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isodonoicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isodonoicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,1'R,3'S,5S,6S,7S,9S)-3'-acetyloxy-7-hydroxy-6',6'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,1'R,3'S,5S,6S,7S,9S)-3'-acetyloxy-7-hydroxy-6',6'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(Acetyloxy)-5'-hydroxy-3,3-dimethyl-8'-methylidene-1',9'-dioxohexahydro-1'H,3'H-spiro[cyclohexane-1,4'-[2]oxa[7,9a]methanocyclohepta[c]pyran]-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(Acetyloxy)-5'-hydroxy-3,3-dimethyl-8'-methylidene-1',9'-dioxohexahydro-1'H,3'H-spiro[cyclohexane-1,4'-[2]oxa[7,9a]methanocyclohepta[c]pyran]-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
84294-78-0
Role
alias
Source
HERB_v2
Preferred
No
Name
84294-78-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101004595
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101004595
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isodonoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Isodonoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spiro(cyclohexane-1,4'(3'H)-(1H-7,9a)methanocyclohepta(c)pyran)-2-carboxylic acid, 6-(acetyloxy)hexahydro-5'-hydroxy-3,3-dimethyl-8'-methylene-1',9'-dioxo-, (4'S-(4'alpha(2S*,6R*), 4'abeta,5'beta,7'alpha,9'aalpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
Spiro(cyclohexane-1,4'(3'H)-(1H-7,9a)methanocyclohepta(c)pyran)-2-carboxylic acid, 6-(acetyloxy)hexahydro-5'-hydroxy-3,3-dimethyl-8'-methylene-1',9'-dioxo-, (4'S-(4'alpha(2S*,6R*), 4'abeta,5'beta,7'alpha,9'aalpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,1'R,3'S,5S,6S,7S,9S)-3'-acetyloxy-7-hydroxy-6',6'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-carboxylic acid6-(Acetyloxy)-5'-hydroxy-3,3-dimethyl-8'-methylidene-1',9'-dioxohexahydro-1'H,3'H-spiro[cyclohexane-1,4'-[2]oxa[7,9a]methanocyclohepta[c]pyran]-2-carboxylic acid84294-78-0DTXSID101004595Isodonoic acidSpiro(cyclohexane-1,4'(3'H)-(1H-7,9a)methanocyclohepta(c)pyran)-2-carboxylic acid, 6-(acetyloxy)hexahydro-5'-hydroxy-3,3-dimethyl-8'-methylene-1',9'-dioxo-, (4'S-(4'alpha(2S*,6R*), 4'abeta,5'beta,7'alpha,9'aalpha))-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030686
Tcmid
11390
Pub Chem
158480
Tcmbank
TCMBANKIN004357
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H28O8/c1-10-12-7-13(24)15-21(8-12,17(10)25)19(28)29-9-22(15)14(30-11(2)23)5-6-20(3,4)16(22)18(26)27/h12-16,24H,1,5-9H2,2-4H3,(H,26,27)/t12-,13+,14+,15-,16-,21+,22+/m1/s1
Mol Wt
420.4580000000002
Smiles
CC(=O)OC1CCC(C(C12COC(=O)C34C2C(CC(C3)C(=C)C4=O)O)C(=O)O)(C)C
Mol Log P
1.494499999999999
In Ch Ikey
YYLPICOTWQVMKZ-OWAWIEFQSA-N
Num Hdonors
2
Drug Likeness
0.391
Num Hacceptors
7
Isomeric Smiles
CC(=O)O[C@H]1CCC([C@H]([C@@]12COC(=O)[C@]34[C@H]2[C@H](C[C@H](C3)C(=C)C4=O)O)C(=O)O)(C)C
Canonical Smiles
CC(=O)OC1CCC(C(C12COC(=O)C34C2C(CC(C3)C(=C)C4=O)O)C(=O)O)(C)C
Herb Alias Names
Isodonoic acid84294-78-0(1S,1'R,3'S,5S,6S,7S,9S)-3'-acetyloxy-7-hydroxy-6',6'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-carboxylic acidDTXSID1010045956-(Acetyloxy)-5'-hydroxy-3,3-dimethyl-8'-methylidene-1',9'-dioxohexahydro-1'H,3'H-spiro[cyclohexane-1,4'-[2]oxa[7,9a]methanocyclohepta[c]pyran]-2-carboxylic acidSpiro(cyclohexane-1,4'(3'H)-(1H-7,9a)methanocyclohepta(c)pyran)-2-carboxylic acid, 6-(acetyloxy)hexahydro-5'-hydroxy-3,3-dimethyl-8'-methylene-1',9'-dioxo-, (4'S-(4'alpha(2S*,6R*), 4'abeta,5'beta,7'alpha,9'aalpha))-
Molecular Weight
420.5 g/mol
Molecular Formula
C22H28O8
Molecular Formula
C22H28O8
Num Rotatable Bonds
2