Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 3Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24021
- Core Entity Id
- 29884
- Source Entity Count
- 1
- Preferred Name
- Kuwanon r
- Name En
- Pubchem Id
- 45485202
- Smiles Canonical
- CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=CC(=C(C(=C3)O)CC=C(C)C)O)C4=C(C=CC(=C4O)C(=O)C=CC5=CC=C(C=C5)O)O
- Molecular Formula
- C40H38O9
- Molecular Weight
- 662.7350
- Inchikey
- PXFKYAIDSYKIJA-DLBCFTNOSA-N
- Inchi
- InChI=1S/C40H38O9/c1-21(2)4-11-28-34(45)18-24(19-35(28)46)39(48)37-30(27-12-10-26(42)20-36(27)47)16-22(3)17-31(37)38-33(44)15-13-29(40(38)49)32(43)14-7-23-5-8-25(41)9-6-23/h4-10,12-15,17-20,30-31,37,41-42,44-47,49H,11,16H2,1-3H3/b14-7+/t30-,31+,37-/m1/s1
- Isomeric Smiles
- CC1=C[C@@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=CC(=C(C(=C3)O)CC=C(C)C)O)C4=C(C=CC(=C4O)C(=O)/C=C/C5=CC=C(C=C5)O)O
- Cas Id
- 89803-85-0
- Ob Score
- 3.0109
- Mol Logp
- 7.7471
- Num H Donors
- 7
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.0540
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kuwanon R
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Kuwanon R
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kuwanon r
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kuwanon r
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
kuwanon R
Role
preferred
Source
TCMBank
Preferred
Yes
Name
kuwanon R
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
BDBM50303001
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50303001
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL570526
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL570526
Role
alias
Source
HERB_v2
Preferred
No
Name
kuwanon r
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
BDBM50303001CHEMBL570526
Cross References
Trusted external identifiers retained for this final record.
Cas
89803-85-0
Herb
HBIN032438
Npass
NPC271944
Tcmsp
MOL012704
Sym Map
SMIT13438
Tcm Id
3104
Pub Chem
45485202
Tcmbank
TCMBANKIN006157
Etcm Ingredient
kuwanon R
Itcmdb Generated
ITX-INGREDIENT-588B87FB057C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C40H38O9/c1-21(2)4-11-28-34(45)18-24(19-35(28)46)39(48)37-30(27-12-10-26(42)20-36(27)47)16-22(3)17-31(37)38-33(44)15-13-29(40(38)49)32(43)14-7-23-5-8-25(41)9-6-23/h4-10,12-15,17-20,30-31,37,41-42,44-47,49H,11,16H2,1-3H3/b14-7+/t30-,31+,37-/m1/s1
Mol Wt
662.7350000000005
Cas Id
89803-85-0
Mol Log P
7.74710000000001
Version
v1,v2
In Ch Ikey
PXFKYAIDSYKIJA-DLBCFTNOSA-N
Ob Score
3.0109046333.0109053.011
Suppress
0
Num Hdonors
7
Drug Likeness
0.054
Num Hacceptors
9
Isomeric Smiles
CC1=C[C@@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=CC(=C(C(=C3)O)CC=C(C)C)O)C4=C(C=CC(=C4O)C(=O)/C=C/C5=CC=C(C=C5)O)O
Molecule Weight
662.78
Canonical Smiles
CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=CC(=C(C(=C3)O)CC=C(C)C)O)C4=C(C=CC(=C4O)C(=O)C=CC5=CC=C(C=C5)O)O
Herb Alias Names
CHEMBL570526BDBM50303001
Molecular Weight
662.250
Molecular Weight
662.72
Molecular Formula
C40H38O9
Molecular Formula
C40H38O9
Molecular Formula
C40H38O9
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.942
Quantitative Estimate Of Drug Likeness（Qed）
0.054