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
- 35630
- Core Entity Id
- 42792
- Source Entity Count
- 1
- Preferred Name
- Trichorabdal c
- Name En
- Pubchem Id
- 90476773
- Smiles Canonical
- CC(=O)OCC1(C(CCC2(C1C=O)COC(=O)C34C2CCC(C3)C(=C)C4=O)O)C
- Molecular Formula
- C22H28O7
- Molecular Weight
- 404.4590
- Inchikey
- YEWUHIZLARNQKT-GQVARYJGSA-N
- Inchi
- InChI=1S/C22H28O7/c1-12-14-4-5-15-21(11-29-19(27)22(15,8-14)18(12)26)7-6-17(25)20(3,16(21)9-23)10-28-13(2)24/h9,14-17,25H,1,4-8,10-11H2,2-3H3/t14-,15+,16-,17+,20+,21-,22-/m1/s1
- Isomeric Smiles
- CC(=O)OC[C@@]1([C@H](CC[C@@]2([C@@H]1C=O)COC(=O)[C@@]34[C@H]2CC[C@H](C3)C(=C)C4=O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.6104
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Trichorabdal c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trichorabdal c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
trichorabdal c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((1R,1'R,2'S,5R,6S,6'S,9R)-2'-formyl-6'-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro(3-oxatricyclo(7.2.1.01,6)dodecane-5,3'-cyclohexane)-1'-yl)methyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
85345-62-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
85345-62-6
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 5778780
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 5778780
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spiro(cyclohexane-1,4'(3'H)-(1H-7,9a)methanocyclohepta(c)pyran)-2-carboxaldehyde, 3-((acetyloxy)methyl)hexahydro-4-hydroxy-3-methyl-8'-methylene-1',9'-dioxo-, (4R-(4'-alpha(2S*,3R*,4S*),4'a-alpha,7'-beta,9'a-beta))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spiro(cyclohexane-1,4'(3'H)-(1H-7,9a)methanocyclohepta(c)pyran)-2-carboxaldehyde, 3-((acetyloxy)methyl)hexahydro-4-hydroxy-3-methyl-8'-methylene-1',9'-dioxo-, (4R-(4'-alpha(2S*,3R*,4S*),4'a-alpha,7'-beta,9'a-beta))-
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,1'R,2'S,5R,6S,6'S,9R)-2'-formyl-6'-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl]methyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((1R,1'R,2'S,5R,6S,6'S,9R)-2'-formyl-6'-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro(3-oxatricyclo(7.2.1.01,6)dodecane-5,3'-cyclohexane)-1'-yl)methyl acetate85345-62-6BRN 5778780Spiro(cyclohexane-1,4'(3'H)-(1H-7,9a)methanocyclohepta(c)pyran)-2-carboxaldehyde, 3-((acetyloxy)methyl)hexahydro-4-hydroxy-3-methyl-8'-methylene-1',9'-dioxo-, (4R-(4'-alpha(2S*,3R*,4S*),4'a-alpha,7'-beta,9'a-beta))-[(1R,1'R,2'S,5R,6S,6'S,9R)-2'-formyl-6'-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl]methyl acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046933
Tcmid
21549
Pub Chem
90476773
Tcmbank
TCMBANKIN028021
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H28O7/c1-12-14-4-5-15-21(11-29-19(27)22(15,8-14)18(12)26)7-6-17(25)20(3,16(21)9-23)10-28-13(2)24/h9,14-17,25H,1,4-8,10-11H2,2-3H3/t14-,15+,16-,17+,20+,21-,22-/m1/s1
Mol Wt
404.4590000000002
Smiles
CC(=O)OCC1(C(CCC2(C1C=O)COC(=O)C34C2CCC(C3)C(=C)C4=O)O)C
Mol Log P
1.610399999999999
In Ch Ikey
YEWUHIZLARNQKT-GQVARYJGSA-N
Num Hdonors
1
Drug Likeness
0.33
Num Hacceptors
7
Isomeric Smiles
CC(=O)OC[C@@]1([C@H](CC[C@@]2([C@@H]1C=O)COC(=O)[C@@]34[C@H]2CC[C@H](C3)C(=C)C4=O)O)C
Canonical Smiles
CC(=O)OCC1(C(CCC2(C1C=O)COC(=O)C34C2CCC(C3)C(=C)C4=O)O)C
Herb Alias Names
BRN 577878085345-62-6Spiro(cyclohexane-1,4'(3'H)-(1H-7,9a)methanocyclohepta(c)pyran)-2-carboxaldehyde, 3-((acetyloxy)methyl)hexahydro-4-hydroxy-3-methyl-8'-methylene-1',9'-dioxo-, (4R-(4'-alpha(2S*,3R*,4S*),4'a-alpha,7'-beta,9'a-beta))-((1R,1'R,2'S,5R,6S,6'S,9R)-2'-formyl-6'-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro(3-oxatricyclo(7.2.1.01,6)dodecane-5,3'-cyclohexane)-1'-yl)methyl acetate[(1R,1'R,2'S,5R,6S,6'S,9R)-2'-formyl-6'-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl]methyl acetate
Molecular Weight
404.5 g/mol
Molecular Formula
C22H28O7
Molecular Formula
C22H28O7
Num Rotatable Bonds
3