ITCMDBv1
IngredientID 2669

(2s)-2-[3-[(1s,5r,6s)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-1-cyclohex-2-enyl]-2,4-dihydroxyphenyl]-5,7-dihydroxychroman-4-one

C35H30O11

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Herb: 2Ingredient: 1Target: 2Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2669
Core Entity Id
6156
Source Entity Count
1
Preferred Name
(2s)-2-[3-[(1s,5r,6s)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-1-cyclohex-2-enyl]-2,4-dihydroxyphenyl]-5,7-dihydroxychroman-4-one
Name En
Pubchem Id
184877
Smiles Canonical
CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=CC(=C4O)C5CC(=O)C6=C(C=C(C=C6O5)O)O)O
Molecular Formula
C35H30O11
Molecular Weight
626.6140
Inchikey
ZEZOBFSLMMTYFF-HQSFFLIMSA-N
Inchi
InChI=1S/C35H30O11/c1-15-8-22(19-4-2-16(36)10-25(19)40)31(34(44)20-5-3-17(37)11-26(20)41)23(9-15)32-24(39)7-6-21(35(32)45)29-14-28(43)33-27(42)12-18(38)13-30(33)46-29/h2-7,9-13,22-23,29,31,36-42,45H,8,14H2,1H3/t22-,23-,29-,31-/m0/s1
Isomeric Smiles
CC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=CC(=C4O)[C@@H]5CC(=O)C6=C(C=C(C=C6O5)O)O)O
Cas Id
88524-65-6
Ob Score
10.0420
Mol Logp
5.7544
Num H Donors
8
Num H Acceptors
11
Num Rotatable Bonds
5
Drug Likeness
0.0990
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(2S)-2-[3-[(1S,5R,6S)-6-(2,4-Dihydroxybenzoyl)-5-(2,4-Dihydroxyphenyl)-3-Methyl-1-Cyclohex-2-Enyl]-2,4-Dihydroxyphenyl]-5,7-Dihydroxychroman-4-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2s)-2-[3-[(1s,5r,6s)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-1-cyclohex-2-enyl]-2,4-dihydroxyphenyl]-5,7-dihydroxychroman-4-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s)-2-[3-[(1s,5r,6s)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-1-cyclohex-2-enyl]-2,4-dihydroxyphenyl]-5,7-dihydroxychroman-4-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-Kuwanon L
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-[3-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-[3-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-BEnzopyran-4-one, 2-[3-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-2,4-dihydroxyphenyl]-2,3-dihydro-5,7-dihydroxy-, (2S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-BEnzopyran-4-one, 2-[3-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-2,4-dihydroxyphenyl]-2,3-dihydro-5,7-dihydroxy-, (2S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
88524-65-6
Role
alias
Source
HERB_v2
Preferred
No
Name
88524-65-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:190025
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:190025
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL377937
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL377937
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID001008213
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001008213
Role
alias
Source
itcmdb_public
Preferred
No
Name
K7L2NL4ZQF
Role
alias
Source
HERB_v2
Preferred
No
Name
K7L2NL4ZQF
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kuwanon L
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL24886231
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL24886231
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(-)-Kuwanon L(2S)-2-[3-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one4H-1-BEnzopyran-4-one, 2-[3-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-2,4-dihydroxyphenyl]-2,3-dihydro-5,7-dihydroxy-, (2S)-88524-65-6CHEBI:190025CHEMBL377937DTXSID001008213K7L2NL4ZQFKuwanon LSCHEMBL24886231

Cross References

Trusted external identifiers retained for this final record.

Cas
88524-65-6
Herb
HBIN006577HBIN032434
Npass
NPC105584
Tcmsp
MOL012700
Sym Map
SMIT13434
Tcm Id
31061078810789
Pub Chem
184877
Tcmbank
TCMBANKIN059893

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C35H30O11/c1-15-8-22(19-4-2-16(36)10-25(19)40)31(34(44)20-5-3-17(37)11-26(20)41)23(9-15)32-24(39)7-6-21(35(32)45)29-14-28(43)33-27(42)12-18(38)13-30(33)46-29/h2-7,9-13,22-23,29,31,36-42,45H,8,14H2,1H3/t22-,23-,29-,31-/m0/s1
Mol Wt
626.6140000000005
Cas Id
88524-65-6
Smiles
CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=CC(=C4O)C5CC(=O)C6=C(C=C(C=C6O5)O)O)O
Mol Log P
5.75440000000001
Version
v1,v2
In Ch Ikey
ZEZOBFSLMMTYFF-HQSFFLIMSA-N
Ob Score
10.04210.04245744
Suppress
0
Num Hdonors
8
Drug Likeness
0.099
Num Hacceptors
11
Isomeric Smiles
CC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=CC(=C4O)[C@@H]5CC(=O)C6=C(C=C(C=C6O5)O)O)O
Molecule Weight
626.65
Canonical Smiles
CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=CC(=C4O)C5CC(=O)C6=C(C=C(C=C6O5)O)O)O
Herb Alias Names
Kuwanon L88524-65-6(-)-Kuwanon LCHEMBL377937(2S)-2-[3-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one4H-1-BEnzopyran-4-one, 2-[3-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-2,4-dihydroxyphenyl]-2,3-dihydro-5,7-dihydroxy-, (2S)-K7L2NL4ZQFSCHEMBL24886231CHEBI:190025DTXSID001008213
Molecular Weight
626.61
Molecular Formula
C35H30O11
Molecular Formula
C35H30O11
Num Rotatable Bonds
5