Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35629
- Core Entity Id
- 42791
- Source Entity Count
- 1
- Preferred Name
- Trichorabdal b
- Name En
- Pubchem Id
- 101670434
- Smiles Canonical
- CC(=O)OCC1(CCCC2(C1C=O)COC(=O)C34C2C(CC(C3)C(=C)C4=O)O)C
- Molecular Formula
- C22H28O7
- Molecular Weight
- 404.4590
- Inchikey
- BUJZGALXYNSLEB-LNMOHGOKSA-N
- Inchi
- InChI=1S/C22H28O7/c1-12-14-7-15(25)17-21(11-29-19(27)22(17,8-14)18(12)26)6-4-5-20(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+/m0/s1
- Isomeric Smiles
- CC(=O)OC[C@@]1(CCCC2(C1C=O)COC(=O)[C@@]34[C@@H]2[C@H](C[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 B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Trichorabdal b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trichorabdal b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
trichorabdal b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2-Formyl-5'-hydroxy-3-methyl-8'-methylidene-1',9'-dioxohexahydro-1'H,3'H-spiro[cyclohexane-1,4'-[2]oxa[7,9a]methanocyclohepta[c]pyran]-3-yl)methyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
(2-Formyl-5'-hydroxy-3-methyl-8'-methylidene-1',9'-dioxohexahydro-1'H,3'H-spiro[cyclohexane-1,4'-[2]oxa[7,9a]methanocyclohepta[c]pyran]-3-yl)methyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
79859-42-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
79859-42-0
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101000800
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101000800
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC639447
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC639447
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1'R)-2'-formyl-hydroxy-1'-methyl-methylene-dioxo-spiro[[?]-3,3'-cyclohexane]-1'-yl]methyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1'R)-2'-formyl-hydroxy-1'-methyl-methylene-dioxo-spiro[[?]-3,3'-cyclohexane]-1'-yl]methyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,1'R,6R,7S,9R)-2'-Formyl-7-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
[(1R,1'R,6R,7S,9R)-2'-Formyl-7-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
Name
[(3R,4a'R,5'S,7'R,9a'R)-2-Formyl-5'-hydroxy-3-methyl-8'-methylene-1',9'-dioxohexahydrospiro[cyclohexane-1,4'-[2]oxa[7,9a]methanocyclohepta[c]pyran]-3-yl]methyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3R,4a'R,5'S,7'R,9a'R)-2-Formyl-5'-hydroxy-3-methyl-8'-methylene-1',9'-dioxohexahydrospiro[cyclohexane-1,4'-[2]oxa[7,9a]methanocyclohepta[c]pyran]-3-yl]methyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2-Formyl-5'-hydroxy-3-methyl-8'-methylidene-1',9'-dioxohexahydro-1'H,3'H-spiro[cyclohexane-1,4'-[2]oxa[7,9a]methanocyclohepta[c]pyran]-3-yl)methyl acetate79859-42-0DTXSID101000800NSC639447[(1'R)-2'-formyl-hydroxy-1'-methyl-methylene-dioxo-spiro[[?]-3,3'-cyclohexane]-1'-yl]methyl acetate[(1R,1'R,6R,7S,9R)-2'-Formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl]methyl acetate[(3R,4a'R,5'S,7'R,9a'R)-2-Formyl-5'-hydroxy-3-methyl-8'-methylene-1',9'-dioxohexahydrospiro[cyclohexane-1,4'-[2]oxa[7,9a]methanocyclohepta[c]pyran]-3-yl]methyl acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046932
Tcmid
21548
Pub Chem
101670434122739
Tcmbank
TCMBANKIN006328
Etcm Ingredient
Trichorabdal B
Itcmdb Generated
ITX-INGREDIENT-FC3AC220D060
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H28O7/c1-12-14-7-15(25)17-21(11-29-19(27)22(17,8-14)18(12)26)6-4-5-20(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+/m0/s1
Mol Wt
404.4590000000002
Smiles
CC(=O)OCC1(CCCC2(C1C=O)COC(=O)C34C2C(CC(C3)C(=C)C4=O)O)C
Mol Log P
1.6104
In Ch Ikey
BUJZGALXYNSLEB-LNMOHGOKSA-N
Num Hdonors
1
Drug Likeness
0.33
Num Hacceptors
7
Isomeric Smiles
CC(=O)OC[C@@]1(CCCC2(C1C=O)COC(=O)[C@@]34[C@@H]2[C@H](C[C@@H](C3)C(=C)C4=O)O)C
Canonical Smiles
CC(=O)OCC1(CCCC2(C1C=O)COC(=O)C34C2C(CC(C3)C(=C)C4=O)O)C
Herb Alias Names
[(3R,4a'R,5'S,7'R,9a'R)-2-Formyl-5'-hydroxy-3-methyl-8'-methylene-1',9'-dioxohexahydrospiro[cyclohexane-1,4'-[2]oxa[7,9a]methanocyclohepta[c]pyran]-3-yl]methyl acetate79859-42-0[(1R,1'R,6R,7S,9R)-2'-Formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl]methyl acetateNSC639447DTXSID101000800(2-Formyl-5'-hydroxy-3-methyl-8'-methylidene-1',9'-dioxohexahydro-1'H,3'H-spiro[cyclohexane-1,4'-[2]oxa[7,9a]methanocyclohepta[c]pyran]-3-yl)methyl acetate[(1'R)-2'-formyl-hydroxy-1'-methyl-methylene-dioxo-spiro[[?]-3,3'-cyclohexane]-1'-yl]methyl acetate
Molecular Weight
404.180
Molecular Weight
404.5 g/mol
Molecular Formula
C22H28O7
Molecular Formula
C22H28O7
Molecular Formula
C22H28O7
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.885
Quantitative Estimate Of Drug Likeness（Qed）
0.330