Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13200
- Core Entity Id
- 17840
- Source Entity Count
- 1
- Preferred Name
- Burttinonedehydrate
- Name En
- Pubchem Id
- 12098451
- Smiles Canonical
- CC(=CCC1=C(C(=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)C=CC(=C)C)OC)C
- Molecular Formula
- C26H28O5
- Molecular Weight
- 420.5050
- Inchikey
- NCRSCUAICIRLHP-DRGXBFSJSA-N
- Inchi
- InChI=1S/C26H28O5/c1-15(2)6-8-17-10-19(11-18(26(17)30-5)9-7-16(3)4)23-14-22(29)25-21(28)12-20(27)13-24(25)31-23/h6-8,10-13,23,27-28H,1,9,14H2,2-5H3/b8-6+/t23-/m0/s1
- Isomeric Smiles
- CC(=CCC1=C(C(=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)/C=C/C(=C)C)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 5.9109
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4490
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Burttinonedehydrate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Burttinonedehydrate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Burttinonedehydrate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
肯尼亚刺桐
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KEN NI YA CI TONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Kenya Coralbean*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S)-5,7-dihydroxy-2-(4-methoxy-3-((1E)-3-methylbuta-1,3-dienyl)-5-(3-methylbut-2-enyl)phenyl)-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-5,7-dihydroxy-2-(4-methoxy-3-((1E)-3-methylbuta-1,3-dienyl)-5-(3-methylbut-2-enyl)phenyl)-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-5,7-Dihydroxy-4'-methoxy-3'-(3-methylbutadienyl)-5'-(3-methylbut-2-enyl)flavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-5,7-Dihydroxy-4'-methoxy-3'-(3-methylbutadienyl)-5'-(3-methylbut-2-enyl)flavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
601470-33-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
601470-33-1
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50274993
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50274993
Role
alias
Source
HERB_v2
Preferred
No
Name
Burttinonedehydric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Burttinonedehydric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL513969
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL513969
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12140348
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12140348
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
肯尼亚刺桐KEN NI YA CI TONGKenya Coralbean*(2S)-5,7-dihydroxy-2-(4-methoxy-3-((1E)-3-methylbuta-1,3-dienyl)-5-(3-methylbut-2-enyl)phenyl)-2,3-dihydrochromen-4-one(S)-5,7-Dihydroxy-4'-methoxy-3'-(3-methylbutadienyl)-5'-(3-methylbut-2-enyl)flavanone601470-33-1BDBM50274993Burttinonedehydric acidCHEMBL513969LMPK12140348
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019061
Npass
NPC227579
Tcmid
2774
Pub Chem
12098451
Tcmbank
TCMBANKIN047910
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H28O5/c1-15(2)6-8-17-10-19(11-18(26(17)30-5)9-7-16(3)4)23-14-22(29)25-21(28)12-20(27)13-24(25)31-23/h6-8,10-13,23,27-28H,1,9,14H2,2-5H3/b8-6+/t23-/m0/s1
Mol Wt
420.5050000000002
Mol Log P
5.910900000000006
In Ch Ikey
NCRSCUAICIRLHP-DRGXBFSJSA-N
Tcm Name
肯尼亚刺桐
Tcm Name2
KEN NI YA CI TONG
Mol2 Path
/TCM_database/2007_3d_all/02774.mol2
Reference
3387
Num Hdonors
2
Tcm Name En
Kenya Coralbean*
Drug Likeness
0.449
Num Hacceptors
5
Isomeric Smiles
CC(=CCC1=C(C(=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)/C=C/C(=C)C)OC)C
Canonical Smiles
CC(=CCC1=C(C(=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)C=CC(=C)C)OC)C
Herb Alias Names
CHEMBL513969(S)-5,7-Dihydroxy-4'-methoxy-3'-(3-methylbutadienyl)-5'-(3-methylbut-2-enyl)flavanone(2S)-5,7-dihydroxy-2-(4-methoxy-3-((1E)-3-methylbuta-1,3-dienyl)-5-(3-methylbut-2-enyl)phenyl)-2,3-dihydrochromen-4-one(2S)-5,7-dihydroxy-2-[4-methoxy-3-[(1E)-3-methylbuta-1,3-dienyl]-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-oneBurttinonedehydric acidBDBM50274993LMPK12140348601470-33-1
Molecular Weight
420.5 g/mol
Molecular Formula
C26H28O5
Num Rotatable Bonds
6