ITCMDBv1
IngredientID 2851

(2s)-7,4'-dihydroxy-3'-prenylflavan

C20H22O3

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Relationship Network

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Herb: 2Ingredient: 1Target: 2Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2851
Core Entity Id
6359
Source Entity Count
1
Preferred Name
(2s)-7,4'-dihydroxy-3'-prenylflavan
Name En
Pubchem Id
10990534
Smiles Canonical
CC(=CCC1=C(C=CC(=C1)C2CCC3=C(O2)C=C(C=C3)O)O)C
Molecular Formula
C20H22O3
Molecular Weight
310.3930
Inchikey
HORNIGLAKNPZGF-IBGZPJMESA-N
Inchi
InChI=1S/C20H22O3/c1-13(2)3-4-15-11-16(6-9-18(15)22)19-10-7-14-5-8-17(21)12-20(14)23-19/h3,5-6,8-9,11-12,19,21-22H,4,7,10H2,1-2H3/t19-/m0/s1
Isomeric Smiles
CC(=CCC1=C(C=CC(=C1)[C@@H]2CCC3=C(O2)C=C(C=C3)O)O)C
Cas Id
Ob Score
Mol Logp
4.6728
Num H Donors
2
Num H Acceptors
3
Num Rotatable Bonds
3
Drug Likeness
0.8100
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(2S)-7,4'-Dihydroxy-3'-prenylflavan
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-7,4'-Dihydroxy-3'-prenylflavan
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2s)-7,4'-dihydroxy-3'-prenylflavan
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s)-7,4'-dihydroxy-3'-prenylflavan
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
构树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GOU SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Papermulberry
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3,4-dihydro-2H-chromen-7-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3,4-dihydro-2H-chromen-7-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-7-ol, 3,4-dihydro-2-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]-, (2S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-7-ol, 3,4-dihydro-2-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]-, (2S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
376361-96-5
Role
alias
Source
HERB_v2
Preferred
No
Name
376361-96-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,4AE-Dihydroxy-3AE-prenylflavan
Role
alias
Source
HERB_v2
Preferred
No
Name
7,4AE-Dihydroxy-3AE-prenylflavan
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS022184614
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS022184614
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL456062
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL456062
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2738
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2738
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL6819291
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL6819291
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

构树GOU SHUCommon Papermulberry(2S)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3,4-dihydro-2H-chromen-7-ol2H-1-Benzopyran-7-ol, 3,4-dihydro-2-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]-, (2S)-376361-96-57,4AE-Dihydroxy-3AE-prenylflavanAKOS022184614CHEMBL456062HY-N2738SCHEMBL6819291

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN006784
Npass
NPC197351
Tcmid
13996101
Pub Chem
10990534
Tcmbank
TCMBANKIN005085
Etcm Ingredient
(2S)-7,4'-Dihydroxy-3'-prenylflavan
Itcmdb Generated
ITX-INGREDIENT-081E6449C12CITX-INGREDIENT-2BB5B70EC813

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C20H22O3/c1-13(2)3-4-15-11-16(6-9-18(15)22)19-10-7-14-5-8-17(21)12-20(14)23-19/h3,5-6,8-9,11-12,19,21-22H,4,7,10H2,1-2H3/t19-/m0/s1
Mol Wt
310.393
Mol Log P
4.672800000000005
In Ch Ikey
HORNIGLAKNPZGF-IBGZPJMESA-N
Tcm Name
构树
Tcm Name2
GOU SHU
Mol2 Path
/TCM_database/2007_3d_all/06102.mol2
Reference
3090
Num Hdonors
2
Tcm Name En
Common Papermulberry
Drug Likeness
0.81
Num Hacceptors
3
Isomeric Smiles
CC(=CCC1=C(C=CC(=C1)[C@@H]2CCC3=C(O2)C=C(C=C3)O)O)C
Canonical Smiles
CC(=CCC1=C(C=CC(=C1)C2CCC3=C(O2)C=C(C=C3)O)O)C
Herb Alias Names
376361-96-5(2S)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3,4-dihydro-2H-chromen-7-ol(2S)-2-(4-hydroxy-3-(3-methylbut-2-enyl)phenyl)-3,4-dihydro-2H-chromen-7-olCHEMBL456062SCHEMBL68192912H-1-Benzopyran-7-ol, 3,4-dihydro-2-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]-, (2S)-7,4AE-Dihydroxy-3AE-prenylflavanHY-N2738AKOS022184614
Molecular Weight
310.160
Molecular Formula
C20H22O3
Molecular Formula
C20H22O3
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.869
Quantitative Estimate Of Drug Likeness（Qed）
0.810