Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23981
- Core Entity Id
- 29840
- Source Entity Count
- 1
- Preferred Name
- Kushenol k
- Name En
- Pubchem Id
- 44428630
- Smiles Canonical
- CC(=C)C(CCC(C)(C)O)CC1=C2C(=C(C=C1O)OC)C(=O)C(C(O2)C3=C(C=C(C=C3)O)O)O
- Molecular Formula
- C26H32O8
- Molecular Weight
- 472.5340
- Inchikey
- YWHHRFNOJTVNBI-LBEFLKDASA-N
- Inchi
- InChI=1S/C26H32O8/c1-13(2)14(8-9-26(3,4)32)10-17-19(29)12-20(33-5)21-22(30)23(31)25(34-24(17)21)16-7-6-15(27)11-18(16)28/h6-7,11-12,14,23,25,27-29,31-32H,1,8-10H2,2-5H3/t14-,23-,25-/m1/s1
- Isomeric Smiles
- CC(=C)[C@H](CCC(C)(C)O)CC1=C2C(=C(C=C1O)OC)C(=O)[C@H]([C@H](O2)C3=C(C=C(C=C3)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.7752
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.3660
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kushenol K
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Kushenol K
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kushenol K
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Kushenol k
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kushenol k
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
kushenol k
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,3S)-2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-8-((2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-5-methoxy-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3S)-2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]-5-methoxy-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
101236-49-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
101236-49-1
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760509
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760509
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL388661
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL388661
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-64800
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-64800
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7790
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7790
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-117010
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-117010
Role
alias
Source
HERB_v2
Preferred
No
Name
KushenolK
Role
alias
Source
HERB_v2
Preferred
No
Name
KushenolK
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kushenol H
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Kushenol h
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
kushenol h
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,3R)-2-(2,4-Dihydroxy-phenyl)-3,7-dihydroxy-8-(5-hydroxy-2-isopropenyl-5-methyl-hexyl)-5-methoxy-chroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R)-2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-8-((2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-5-methoxy-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R)-2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]-5-methoxy-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-2,3-dihydro-3,7-dihydroxy-8-(5-hydroxy-5-methyl-2-(1-methylethenyl)hexyl)-5-methoxy-, (2R-(2alpha,3beta,8(R*)))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
99119-70-7
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50116713
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL516688
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL77703
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,3S)-2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-8-((2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-5-methoxy-2,3-dihydrochromen-4-one(2R,3S)-2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]-5-methoxy-2,3-dihydrochromen-4-one101236-49-1AKOS040760509CHEMBL388661DA-64800FS-7790HY-117010KushenolKKushenol H(2R,3R)-2-(2,4-Dihydroxy-phenyl)-3,7-dihydroxy-8-(5-hydroxy-2-isopropenyl-5-methyl-hexyl)-5-methoxy-chroman-4-one(2R,3R)-2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-8-((2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-5-methoxy-2,3-dihydrochromen-4-one(2R,3R)-2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]-5-methoxy-2,3-dihydrochromen-4-one4H-1-Benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-2,3-dihydro-3,7-dihydroxy-8-(5-hydroxy-5-methyl-2-(1-methylethenyl)hexyl)-5-methoxy-, (2R-(2alpha,3beta,8(R*)))-99119-70-7BDBM50116713CHEMBL516688CHEMBL77703
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032394HBIN032390
Npass
NPC10754NPC20530
Tcmid
1236012357
Sym Map
SMIT16220SMIT16217
Tcm Id
10786107871078410785
Pub Chem
4442863053188971025421644584091
Tcmbank
TCMBANKIN016856TCMBANKIN004540
Etcm Ingredient
Kushenol KKushenol H
Itcmdb Generated
ITX-INGREDIENT-9E4949154078ITX-INGREDIENT-58E3E9DCC05C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C26H32O8/c1-13(2)14(8-9-26(3,4)32)10-17-19(29)12-20(33-5)21-22(30)23(31)25(34-24(17)21)16-7-6-15(27)11-18(16)28/h6-7,11-12,14,23,25,27-29,31-32H,1,8-10H2,2-5H3/t14-,23-,25-/m1/s1
Mol Wt
472.5340000000002
Smiles
CC(=C)C(CCC(C)(C)O)CC1=C2C(=C(C=C1O)OC)C(=O)C(C(O2)C3=C(C=C(C=C3)O)O)O
Mol Log P
3.775200000000006
Version
v1,v2
In Ch Ikey
YWHHRFNOJTVNBI-LBEFLKDASA-N
Suppress
0
Num Hdonors
5
Drug Likeness
0.366
Num Hacceptors
8
Isomeric Smiles
CC(=C)[C@H](CCC(C)(C)O)CC1=C2C(=C(C=C1O)OC)C(=O)[C@H]([C@H](O2)C3=C(C=C(C=C3)O)O)O
Canonical Smiles
CC(=C)C(CCC(C)(C)O)CC1=C2C(=C(C=C1O)OC)C(=O)C(C(O2)C3=C(C=C(C=C3)O)O)O
Herb Alias Names
101236-49-1KushenolK(2R,3S)-2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]-5-methoxy-2,3-dihydrochromen-4-one(2R,3S)-2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-8-((2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-5-methoxy-2,3-dihydrochromen-4-oneCHEMBL388661AKOS040760509FS-7790DA-64800HY-117010
Molecular Weight
472.210
Molecular Weight
472.5 g/mol
Molecule Formula
C26H32O8
Molecular Formula
C26H32O8
Molecular Formula
C26H32O8
Molecular Formula
C26H32O8
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.025
Quantitative Estimate Of Drug Likeness（Qed）
0.383