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
- 13192
- Core Entity Id
- 17832
- Source Entity Count
- 1
- Preferred Name
- Burseneolignan
- Name En
- Pubchem Id
- 21574505
- Smiles Canonical
- COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C(=C2)OC)O)OC)O)OC)CCCO
- Molecular Formula
- C22H30O9
- Molecular Weight
- 438.4730
- Inchikey
- MFTGHHCPUVBWFW-WOJBJXKFSA-N
- Inchi
- InChI=1S/C22H30O9/c1-27-15-10-14(11-16(28-2)21(15)26)20(25)19(12-24)31-22-17(29-3)8-13(6-5-7-23)9-18(22)30-4/h8-11,19-20,23-26H,5-7,12H2,1-4H3/t19-,20-/m1/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1O[C@H](CO)[C@@H](C2=CC(=C(C(=C2)OC)O)OC)O)OC)CCCO
- Cas Id
- Ob Score
- Mol Logp
- 1.8248
- Num H Donors
- 4
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.3920
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Burseneolignan
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Burseneolignan
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Burseneolignan
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Burseneolignan
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
越南裂榄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUE NAN LIE LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tonkin Bursera*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
越南裂榄YUE NAN LIE LANTonkin Bursera*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019053
Npass
NPC55291
Tcmid
2766
Pub Chem
21574505
Tcmbank
TCMBANKIN042023
Etcm Ingredient
Burseneolignan
Itcmdb Generated
ITX-INGREDIENT-3D6C2716BE30
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H30O9/c1-27-15-10-14(11-16(28-2)21(15)26)20(25)19(12-24)31-22-17(29-3)8-13(6-5-7-23)9-18(22)30-4/h8-11,19-20,23-26H,5-7,12H2,1-4H3/t19-,20-/m1/s1
Mol Wt
438.4730000000002
Mol Log P
1.824799999999999
In Ch Ikey
MFTGHHCPUVBWFW-WOJBJXKFSA-N
Tcm Name
越南裂榄
Tcm Name2
YUE NAN LIE LAN
Mol2 Path
/TCM_database/2007_3d_all/02766.mol2
Reference
5336
Num Hdonors
4
Tcm Name En
Tonkin Bursera*
Drug Likeness
0.392
Num Hacceptors
9
Isomeric Smiles
COC1=CC(=CC(=C1O[C@H](CO)[C@@H](C2=CC(=C(C(=C2)OC)O)OC)O)OC)CCCO
Canonical Smiles
COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C(=C2)OC)O)OC)O)OC)CCCO
Molecular Weight
438.190
Molecular Weight
438.5 g/mol
Molecular Formula
C22H30O9
Molecular Formula
C22H30O9
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.054
Quantitative Estimate Of Drug Likeness（Qed）
0.392