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
- 13195
- Core Entity Id
- 17835
- Source Entity Count
- 1
- Preferred Name
- Burseranin
- Name En
- Pubchem Id
- 11234404
- Smiles Canonical
- COC1=C2CC3COC(=O)C3C(C2=CC4=C1OCO4)C5=CC6=C(C=C5)OCO6
- Molecular Formula
- C21H18O7
- Molecular Weight
- 382.3680
- Inchikey
- CCJWJASNEQOVDI-UZCIPKQKSA-N
- Inchi
- InChI=1S/C21H18O7/c1-23-19-13-4-11-7-24-21(22)18(11)17(12(13)6-16-20(19)28-9-27-16)10-2-3-14-15(5-10)26-8-25-14/h2-3,5-6,11,17-18H,4,7-9H2,1H3/t11-,17+,18+/m0/s1
- Isomeric Smiles
- COC1=C2C[C@H]3COC(=O)[C@H]3[C@@H](C2=CC4=C1OCO4)C5=CC6=C(C=C5)OCO6
- Cas Id
- Ob Score
- Mol Logp
- 2.6298
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7400
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Burseranin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Burseranin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
burseranin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(5aR,8aS,9R)-9-(1,3-benzodioxol-5-yl)-4-methoxy-5a,6,8a,9-tetrahydro-5H-(2)benzofuro(6,5-f)(1,3)benzodioxol-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5aR,8aS,9R)-9-(1,3-benzodioxol-5-yl)-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
852920-06-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
852920-06-0
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3939719
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3939719
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(5aR,8aS,9R)-9-(1,3-benzodioxol-5-yl)-4-methoxy-5a,6,8a,9-tetrahydro-5H-(2)benzofuro(6,5-f)(1,3)benzodioxol-8-one(5aR,8aS,9R)-9-(1,3-benzodioxol-5-yl)-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one852920-06-0CHEMBL3939719
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019056
Npass
NPC92316
Tcmid
2769
Pub Chem
11234404
Tcmbank
TCMBANKIN045018
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H18O7/c1-23-19-13-4-11-7-24-21(22)18(11)17(12(13)6-16-20(19)28-9-27-16)10-2-3-14-15(5-10)26-8-25-14/h2-3,5-6,11,17-18H,4,7-9H2,1H3/t11-,17+,18+/m0/s1
Mol Wt
382.3680000000002
Smiles
COC1=C2CC3COC(=O)C3C(C2=CC4=C1OCO4)C5=CC6=C(C=C5)OCO6
Mol Log P
2.6298
In Ch Ikey
CCJWJASNEQOVDI-UZCIPKQKSA-N
Mol2 Path
/TCM_database/2007_3d_all/02769.mol2
Reference
4437
Num Hdonors
0
Drug Likeness
0.74
Num Hacceptors
7
Isomeric Smiles
COC1=C2C[C@H]3COC(=O)[C@H]3[C@@H](C2=CC4=C1OCO4)C5=CC6=C(C=C5)OCO6
Canonical Smiles
COC1=C2CC3COC(=O)C3C(C2=CC4=C1OCO4)C5=CC6=C(C=C5)OCO6
Herb Alias Names
(5aR,8aS,9R)-9-(1,3-benzodioxol-5-yl)-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one(5aR,8aS,9R)-9-(1,3-benzodioxol-5-yl)-4-methoxy-5a,6,8a,9-tetrahydro-5H-(2)benzofuro(6,5-f)(1,3)benzodioxol-8-oneCHEMBL3939719852920-06-0
Molecular Weight
382.4 g/mol
Molecular Formula
C21H18O7
Molecular Formula
C21H18O7
Num Rotatable Bonds
2