Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22149
- Core Entity Id
- 27803
- Source Entity Count
- 1
- Preferred Name
- Inflexusin b
- Name En
- Pubchem Id
- 177365
- Smiles Canonical
- CC12CCCC3(C1C(OC2)O)COC(=O)C45C3CCC(C4)C(=C)C5=O
- Molecular Formula
- C20H26O5
- Molecular Weight
- 346.4230
- Inchikey
- QUUUEWBMPVGPDF-MHLIYSTPSA-N
- Inchi
- InChI=1S/C20H26O5/c1-11-12-4-5-13-19(10-25-17(23)20(13,8-12)15(11)21)7-3-6-18(2)9-24-16(22)14(18)19/h12-14,16,22H,1,3-10H2,2H3/t12-,13+,14-,16-,18+,19?,20?/m1/s1
- Isomeric Smiles
- C[C@@]12CCCC3([C@@H]1[C@@H](OC2)O)COC(=O)C45[C@H]3CC[C@H](C4)C(=C)C5=O
- Cas Id
- Ob Score
- Mol Logp
- 2.2262
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Inflexusin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Inflexusin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
inflexusin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3R,3aR,6'S,7aR,9'R)-3-hydroxy-7a-methyl-10'-methylidenespiro(1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo(7.2.1.01,6)dodecane)-2',11'-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,3aR,6'S,7aR,9'R)-3-hydroxy-7a-methyl-10'-methylidenespiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
182266-57-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
182266-57-5
Role
alias
Source
HERB_v2
Preferred
No
Name
Spiro(isobenzofuran-4(1H),4'(3'H)-(1H-7,9a)methanocyclohepta(c)pyran)-1',9'(4'aH)-dione, decahydro-3-hydroxy-7a-methyl-8'-methylene-, (3R,3aR,4R,4'aS,7'S,7aR,9'aR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spiro(isobenzofuran-4(1H),4'(3'H)-(1H-7,9a)methanocyclohepta(c)pyran)-1',9'(4'aH)-dione, decahydro-3-hydroxy-7a-methyl-8'-methylene-, (3R,3aR,4R,4'aS,7'S,7aR,9'aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Spiro(isobenzofuran-4(1H),4'(3'H)-(1H-7,9a)methanocyclohepta(c)pyran)-1',9'(4'aH)-dione, decahydro-3-hydroxy-7a-methyl-8'-methylene-, (4'R-(4'alpha(3R*,3aR*,7aR*),4'aalpha,7'alpha,9'aalpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
Spiro(isobenzofuran-4(1H),4'(3'H)-(1H-7,9a)methanocyclohepta(c)pyran)-1',9'(4'aH)-dione, decahydro-3-hydroxy-7a-methyl-8'-methylene-, (4'R-(4'alpha(3R*,3aR*,7aR*),4'aalpha,7'alpha,9'aalpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3R,3aR,6'S,7aR,9'R)-3-hydroxy-7a-methyl-10'-methylidenespiro(1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo(7.2.1.01,6)dodecane)-2',11'-dione(3R,3aR,6'S,7aR,9'R)-3-hydroxy-7a-methyl-10'-methylidenespiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione182266-57-5Spiro(isobenzofuran-4(1H),4'(3'H)-(1H-7,9a)methanocyclohepta(c)pyran)-1',9'(4'aH)-dione, decahydro-3-hydroxy-7a-methyl-8'-methylene-, (3R,3aR,4R,4'aS,7'S,7aR,9'aR)-Spiro(isobenzofuran-4(1H),4'(3'H)-(1H-7,9a)methanocyclohepta(c)pyran)-1',9'(4'aH)-dione, decahydro-3-hydroxy-7a-methyl-8'-methylene-, (4'R-(4'alpha(3R*,3aR*,7aR*),4'aalpha,7'alpha,9'aalpha))-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030159
Tcmid
11054
Pub Chem
177365
Tcmbank
TCMBANKIN030760
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H26O5/c1-11-12-4-5-13-19(10-25-17(23)20(13,8-12)15(11)21)7-3-6-18(2)9-24-16(22)14(18)19/h12-14,16,22H,1,3-10H2,2H3/t12-,13+,14-,16-,18+,19?,20?/m1/s1
Mol Wt
346.4230000000001
Smiles
CC12CCCC3(C1C(OC2)O)COC(=O)C45C3CCC(C4)C(=C)C5=O
Mol Log P
2.2262
In Ch Ikey
QUUUEWBMPVGPDF-MHLIYSTPSA-N
Num Hdonors
1
Drug Likeness
0.414
Num Hacceptors
5
Isomeric Smiles
C[C@@]12CCCC3([C@@H]1[C@@H](OC2)O)COC(=O)C45[C@H]3CC[C@H](C4)C(=C)C5=O
Canonical Smiles
CC12CCCC3(C1C(OC2)O)COC(=O)C45C3CCC(C4)C(=C)C5=O
Herb Alias Names
182266-57-5Spiro(isobenzofuran-4(1H),4'(3'H)-(1H-7,9a)methanocyclohepta(c)pyran)-1',9'(4'aH)-dione, decahydro-3-hydroxy-7a-methyl-8'-methylene-, (3R,3aR,4R,4'aS,7'S,7aR,9'aR)-Spiro(isobenzofuran-4(1H),4'(3'H)-(1H-7,9a)methanocyclohepta(c)pyran)-1',9'(4'aH)-dione, decahydro-3-hydroxy-7a-methyl-8'-methylene-, (4'R-(4'alpha(3R*,3aR*,7aR*),4'aalpha,7'alpha,9'aalpha))-(3R,3aR,6'S,7aR,9'R)-3-hydroxy-7a-methyl-10'-methylidenespiro(1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo(7.2.1.01,6)dodecane)-2',11'-dione(3R,3aR,6'S,7aR,9'R)-3-hydroxy-7a-methyl-10'-methylidenespiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione
Molecular Weight
346.4 g/mol
Molecular Formula
C20H26O5
Molecular Formula
C20H26O5
Num Rotatable Bonds
0