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
- 33686
- Core Entity Id
- 40637
- Source Entity Count
- 1
- Preferred Name
- Spathelia bischromene
- Name En
- Pubchem Id
- 441993
- Smiles Canonical
- CC1=CC(=O)C2=C3C(=C4C(=C2O1)C=CC(O4)(C)C)C=CC(O3)(C)C
- Molecular Formula
- C20H20O4
- Molecular Weight
- 324.3760
- Inchikey
- CUFLINMPEWUGEH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H20O4/c1-11-10-14(21)15-17(22-11)12-6-8-19(2,3)23-16(12)13-7-9-20(4,5)24-18(13)15/h6-10H,1-5H3
- Isomeric Smiles
- CC1=CC(=O)C2=C3C(=C4C(=C2O1)C=CC(O4)(C)C)C=CC(O3)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.4698
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7170
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Spathelia bischromene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Spathelia bischromene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Spathelia bischromene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
spathelia bischromene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
34411-93-3
Role
alias
Source
HERB_v2
Preferred
No
Name
34411-93-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,10,10,16,16-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,4,7,11,13,17-hexaen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4,10,10,16,16-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,4,7,11,13,17-hexaen-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9C2E
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9C2E
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09048
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09048
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9213
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9213
Role
alias
Source
HERB_v2
Preferred
No
Name
CTK8I3160
Role
alias
Source
HERB_v2
Preferred
No
Name
CTK8I3160
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20331707
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20331707
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108315
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108315
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spatheliabisanomene
Role
alias
Source
HERB_v2
Preferred
No
Name
Spatheliabisanomene
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
34411-93-34,10,10,16,16-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,4,7,11,13,17-hexaen-6-oneAC1L9C2EC09048CHEBI:9213CTK8I3160DTXSID20331707Q27108315Spatheliabisanomene
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044471
Npass
NPC156329
Tcmid
20119
Pub Chem
441993
Tcmbank
TCMBANKIN045775
Etcm Ingredient
Spathelia bischromene
Itcmdb Generated
ITX-INGREDIENT-4B5FD7B0BB17
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H20O4/c1-11-10-14(21)15-17(22-11)12-6-8-19(2,3)23-16(12)13-7-9-20(4,5)24-18(13)15/h6-10H,1-5H3
Mol Wt
324.3760000000001
Smiles
CC1=CC(=O)C2=C3C(=C4C(=C2O1)C=CC(O4)(C)C)C=CC(O3)(C)C
Mol Log P
4.469820000000005
In Ch Ikey
CUFLINMPEWUGEH-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/20135.mol2
Reference
658
Num Hdonors
0
Drug Likeness
0.717
Num Hacceptors
4
Isomeric Smiles
CC1=CC(=O)C2=C3C(=C4C(=C2O1)C=CC(O4)(C)C)C=CC(O3)(C)C
Canonical Smiles
CC1=CC(=O)C2=C3C(=C4C(=C2O1)C=CC(O4)(C)C)C=CC(O3)(C)C
Herb Alias Names
Spatheliabisanomene34411-93-3C09048AC1L9C2ECTK8I3160CHEBI:9213DTXSID203317074,10,10,16,16-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,4,7,11,13,17-hexaen-6-oneQ27108315
Molecular Weight
324.140
Molecular Weight
324.4 g/mol
Molecular Formula
C20H20O4
Molecular Formula
C20H20O4
Molecular Formula
C20H20O4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.455
Quantitative Estimate Of Drug Likeness（Qed）
0.717