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
- 13194
- Core Entity Id
- 17834
- Source Entity Count
- 1
- Preferred Name
- Burseran
- Name En
- Pubchem Id
- 11101102
- Smiles Canonical
- COC1=CC(=CC(=C1OC)OC)CC2COCC2CC3=CC4=C(C=C3)OCO4
- Molecular Formula
- C22H26O6
- Molecular Weight
- 386.4440
- Inchikey
- VJMJISPSGHVBBU-IAGOWNOFSA-N
- Inchi
- InChI=1S/C22H26O6/c1-23-20-9-15(10-21(24-2)22(20)25-3)7-17-12-26-11-16(17)6-14-4-5-18-19(8-14)28-13-27-18/h4-5,8-10,16-17H,6-7,11-13H2,1-3H3/t16-,17-/m1/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1OC)OC)C[C@@H]2COC[C@H]2CC3=CC4=C(C=C3)OCO4
- Cas Id
- Ob Score
- Mol Logp
- 3.4889
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.7260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Burseran
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Burseran
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Burseran
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
burseran
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Burseran
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Burseran
Role
alias
Source
itcmdb_public
Preferred
No
Name
23284-23-3
Role
alias
Source
HERB_v2
Preferred
No
Name
23284-23-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[[(3S,4S)-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl]methyl]-1,3-benzodioxole
Role
alias
Source
HERB_v2
Preferred
No
Name
5-[[(3S,4S)-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl]methyl]-1,3-benzodioxole
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[[(3S,4S)-4-[(3,4,5-trimethoxyphenyl)methyl]tetrahydrofuran-3-yl]methyl]-1,3-benzodioxole
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[[(3S,4S)-4-[(3,4,5-trimethoxyphenyl)methyl]tetrahydrofuran-3-yl]methyl]-1,3-benzodioxole
Role
alias
Source
HERB_v2
Preferred
No
Name
5-{[(3S,4S)-4-(3,4,5-trimethoxybenzyl)tetrahydrofuran-3-yl]methyl}-1,3-benzodioxole
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-{[(3S,4S)-4-(3,4,5-trimethoxybenzyl)tetrahydrofuran-3-yl]methyl}-1,3-benzodioxole
Role
alias
Source
HERB_v2
Preferred
No
Name
C10547
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10547
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3222
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3222
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3582087
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3582087
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27105996
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27105996
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Burseran23284-23-35-[[(3S,4S)-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl]methyl]-1,3-benzodioxole5-[[(3S,4S)-4-[(3,4,5-trimethoxyphenyl)methyl]tetrahydrofuran-3-yl]methyl]-1,3-benzodioxole5-{[(3S,4S)-4-(3,4,5-trimethoxybenzyl)tetrahydrofuran-3-yl]methyl}-1,3-benzodioxoleC10547CHEBI:3222CHEMBL3582087Q27105996
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019055
Npass
NPC192255
Tcmid
2768
Tcm Id
210456061
Pub Chem
11101102
Tcmbank
TCMBANKIN020288
Etcm Ingredient
Burseran
Itcmdb Generated
ITX-INGREDIENT-E2F090FF52D2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H26O6/c1-23-20-9-15(10-21(24-2)22(20)25-3)7-17-12-26-11-16(17)6-14-4-5-18-19(8-14)28-13-27-18/h4-5,8-10,16-17H,6-7,11-13H2,1-3H3/t16-,17-/m1/s1
Mol Wt
386.4440000000001
Smiles
COC1=CC(=CC(=C1OC)OC)CC2COCC2CC3=CC4=C(C=C3)OCO4
Mol Log P
3.488900000000002
In Ch Ikey
VJMJISPSGHVBBU-IAGOWNOFSA-N
Num Hdonors
0
Drug Likeness
0.726
Num Hacceptors
6
Isomeric Smiles
COC1=CC(=CC(=C1OC)OC)C[C@@H]2COC[C@H]2CC3=CC4=C(C=C3)OCO4
Canonical Smiles
COC1=CC(=CC(=C1OC)OC)CC2COCC2CC3=CC4=C(C=C3)OCO4
Herb Alias Names
(+)-Burseran23284-23-3C105475-[[(3S,4S)-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl]methyl]-1,3-benzodioxoleCHEBI:3222CHEMBL3582087Q271059965-{[(3S,4S)-4-(3,4,5-trimethoxybenzyl)tetrahydrofuran-3-yl]methyl}-1,3-benzodioxole5-[[(3S,4S)-4-[(3,4,5-trimethoxyphenyl)methyl]tetrahydrofuran-3-yl]methyl]-1,3-benzodioxole
Molecular Weight
386.170
Molecular Weight
386.4 g/mol
Molecular Formula
C22H26O6
Molecular Formula
C22H26O6
Molecular Formula
C22H26O6
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.605
Quantitative Estimate Of Drug Likeness（Qed）
0.726