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
- 22569
- Core Entity Id
- 28271
- Source Entity Count
- 1
- Preferred Name
- Isodonal
- Name En
- Pubchem Id
- 14395549
- Smiles Canonical
- CC(=O)OCC12C(CCC(C1C=O)(C)C)OC(=O)C34C2C(CC(C3)C(=C)C4=O)O
- Molecular Formula
- C22H28O7
- Molecular Weight
- 404.4590
- Inchikey
- ORDKVFHKMGUXSQ-MVVUPFSZSA-N
- Inchi
- InChI=1S/C22H28O7/c1-11-13-7-14(25)17-21(8-13,18(11)26)19(27)28-10-22(17)15(9-23)20(3,4)6-5-16(22)29-12(2)24/h9,13-17,25H,1,5-8,10H2,2-4H3/t13-,14+,15-,16+,17-,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)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 1.6088
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3220
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isodonal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isodonal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isodonal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isodonal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2R,4/'abeta,6S,7/'S,9/'aS)-6-(Acetyloxy)-4/'a,5/',6/',7/',8/',9/'-hexahydro-5/'beta-hydroxy-3,3-dimethyl-8/'-ethylidene-1/',9/'-dioxospiro[cyclohexane-1,4/'(3/'H)-[1H-7,9a]methanocyclohepta[c]pyran]-2-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2R,4/'abeta,6S,7/'S,9/'aS)-6-(Acetyloxy)-4/'a,5/',6/',7/',8/',9/'-hexahydro-5/'beta-hydroxy-3,3-dimethyl-8/'-ethylidene-1/',9/'-dioxospiro[cyclohexane-1,4/'(3/'H)-[1H-7,9a]methanocyclohepta[c]pyran]-2-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
16964-56-0
Role
alias
Source
HERB_v2
Preferred
No
Name
16964-56-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761881
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761881
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0148808
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0148808
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-54415
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-54415
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7749
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7749
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N8646
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N8646
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL7763454
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL7763454
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,1'S,3'R,5S,6S,7S,9S)-3'-formyl-7-hydroxy-4',4'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,1'S,3'R,5S,6S,7S,9S)-3'-formyl-7-hydroxy-4',4'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,2R,4/'abeta,6S,7/'S,9/'aS)-6-(Acetyloxy)-4/'a,5/',6/',7/',8/',9/'-hexahydro-5/'beta-hydroxy-3,3-dimethyl-8/'-ethylidene-1/',9/'-dioxospiro[cyclohexane-1,4/'(3/'H)-[1H-7,9a]methanocyclohepta[c]pyran]-2-carbaldehyde16964-56-0AKOS040761881CS-0148808DA-54415FS-7749HY-N8646SCHEMBL7763454[(1S,1'S,3'R,5S,6S,7S,9S)-3'-formyl-7-hydroxy-4',4'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030685
Npass
NPC148279
Tcmid
11389
Tcm Id
229963442
Pub Chem
14395549
Tcmbank
TCMBANKIN017459
Etcm Ingredient
Isodonal
Itcmdb Generated
ITX-INGREDIENT-D0F9E078B37C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H28O7/c1-11-13-7-14(25)17-21(8-13,18(11)26)19(27)28-10-22(17)15(9-23)20(3,4)6-5-16(22)29-12(2)24/h9,13-17,25H,1,5-8,10H2,2-4H3/t13-,14+,15-,16+,17-,21+,22+/m1/s1
Mol Wt
404.4590000000002
Smiles
CC(=O)OCC12C(CCC(C1C=O)(C)C)OC(=O)C34C2C(CC(C3)C(=C)C4=O)O
Mol Log P
1.6088
In Ch Ikey
ORDKVFHKMGUXSQ-MVVUPFSZSA-N
Num Hdonors
1
Drug Likeness
0.322
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)(C)C
Canonical Smiles
CC(=O)OC1CCC(C(C12COC(=O)C34C2C(CC(C3)C(=C)C4=O)O)C=O)(C)C
Herb Alias Names
16964-56-0[(1S,1'S,3'R,5S,6S,7S,9S)-3'-formyl-7-hydroxy-4',4'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl] acetateSCHEMBL7763454HY-N8646AKOS040761881FS-7749DA-54415CS-0148808(1S,2R,4/'abeta,6S,7/'S,9/'aS)-6-(Acetyloxy)-4/'a,5/',6/',7/',8/',9/'-hexahydro-5/'beta-hydroxy-3,3-dimethyl-8/'-ethylidene-1/',9/'-dioxospiro[cyclohexane-1,4/'(3/'H)-[1H-7,9a]methanocyclohepta[c]pyran]-2-carbaldehyde
Molecular Weight
404.180
Molecular Weight
0
Molecular Formula
C22H28O7
Molecular Formula
C22H28O7
Molecular Formula
C22H28O7
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.886
Quantitative Estimate Of Drug Likeness（Qed）
0.330