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
- 13193
- Core Entity Id
- 17833
- Source Entity Count
- 1
- Preferred Name
- Bursephenylpropane
- Name En
- Pubchem Id
- 11652150
- Smiles Canonical
- COC1=CC(=CC(=C1OC(CO)CO)OC)CCCO
- Molecular Formula
- C14H22O6
- Molecular Weight
- 286.3240
- Inchikey
- HZVNCUIVVVAJLV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H22O6/c1-18-12-6-10(4-3-5-15)7-13(19-2)14(12)20-11(8-16)9-17/h6-7,11,15-17H,3-5,8-9H2,1-2H3
- Isomeric Smiles
- COC1=CC(=CC(=C1OC(CO)CO)OC)CCCO
- Cas Id
- Ob Score
- Mol Logp
- 0.3607
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.6070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bursephenylpropane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bursephenylpropane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
bursephenylpropane
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019054
Npass
NPC183691
Tcmid
2767
Pub Chem
11652150
Tcmbank
TCMBANKIN037629
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C14H22O6/c1-18-12-6-10(4-3-5-15)7-13(19-2)14(12)20-11(8-16)9-17/h6-7,11,15-17H,3-5,8-9H2,1-2H3
Mol Wt
286.324
Smiles
COC1=CC(=CC(=C1OC(CO)CO)OC)CCCO
Mol Log P
0.3606999999999995
In Ch Ikey
HZVNCUIVVVAJLV-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/02767.mol2
Reference
5336
Num Hdonors
3
Drug Likeness
0.607
Num Hacceptors
6
Isomeric Smiles
COC1=CC(=CC(=C1OC(CO)CO)OC)CCCO
Canonical Smiles
COC1=CC(=CC(=C1OC(CO)CO)OC)CCCO
Molecular Weight
286.32 g/mol
Molecular Formula
C14H22O6
Molecular Formula
C14H22O6
Num Rotatable Bonds
9