ITCMDBv1
IngredientID 21333

(+)-hernandulcin

C15H24O2

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Herb: 1Ingredient: 1Target: 9Links: 19
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
21333
Core Entity Id
26900
Source Entity Count
1
Preferred Name
(+)-hernandulcin
Name En
Pubchem Id
125608
Smiles Canonical
CC1=CC(=O)C(CC1)C(C)(CCC=C(C)C)O
Molecular Formula
C15H24O2
Molecular Weight
236.3550
Inchikey
HYQNKKAJVPMBDR-HIFRSBDPSA-N
Inchi
InChI=1S/C15H24O2/c1-11(2)6-5-9-15(4,17)13-8-7-12(3)10-14(13)16/h6,10,13,17H,5,7-9H2,1-4H3/t13-,15+/m1/s1
Isomeric Smiles
CC1=CC(=O)[C@@H](CC1)[C@](C)(CCC=C(C)C)O
Cas Id
Ob Score
Mol Logp
3.4092
Num H Donors
1
Num H Acceptors
2
Num Rotatable Bonds
4
Drug Likeness
0.7590
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(+)-Hernandulcin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-Hernandulcin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-hernandulcin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-hernandulcin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
甜舌草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TIAN SHE CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sweet-tongue Lippia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(6S)-6-((2S)-2-HYDROXY-6-METHYLHEPT-5-EN-2-YL)-3-METHYLCYCLOHEX-2-EN-1-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6S)-6-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(S-(R*,R*))-6-(1-Hydroxy-1,5-dimethyl-4-hexenyl)-3-methyl-2-cyclohexen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S-(R*,R*))-6-(1-Hydroxy-1,5-dimethyl-4-hexenyl)-3-methyl-2-cyclohexen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Cyclohexen-1-one, 6-[(1S)-1-hydroxy-1,5-dimethyl-4-hexen-1-yl]-3-methyl-, (6S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Cyclohexen-1-one, 6-[(1S)-1-hydroxy-1,5-dimethyl-4-hexen-1-yl]-3-methyl-, (6S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
7V22TJL7NX
Role
alias
Source
HERB_v2
Preferred
No
Name
7V22TJL7NX
Role
alias
Source
itcmdb_public
Preferred
No
Name
95602-94-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
95602-94-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5678
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5678
Role
alias
Source
HERB_v2
Preferred
No
Name
Hernandulcin
Role
alias
Source
HERB_v2
Preferred
No
Name
Hernandulcin
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL110562
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL110562
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-7V22TJL7NX
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-7V22TJL7NX
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

甜舌草TIAN SHE CAOSweet-tongue Lippia*(6S)-6-((2S)-2-HYDROXY-6-METHYLHEPT-5-EN-2-YL)-3-METHYLCYCLOHEX-2-EN-1-ONE(6S)-6-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one(S-(R*,R*))-6-(1-Hydroxy-1,5-dimethyl-4-hexenyl)-3-methyl-2-cyclohexen-1-one2-Cyclohexen-1-one, 6-[(1S)-1-hydroxy-1,5-dimethyl-4-hexen-1-yl]-3-methyl-, (6S)-7V22TJL7NX95602-94-1CHEBI:5678HernandulcinSCHEMBL110562UNII-7V22TJL7NX

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN029180
Npass
NPC176023
Tcmid
9449
Pub Chem
125608
Tcmbank
TCMBANKIN049675
Etcm Ingredient
(+)-Hernandulcin
Itcmdb Generated
ITX-INGREDIENT-4F057091CBF6

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C15H24O2/c1-11(2)6-5-9-15(4,17)13-8-7-12(3)10-14(13)16/h6,10,13,17H,5,7-9H2,1-4H3/t13-,15+/m1/s1
Mol Wt
236.355
Mol Log P
3.409200000000002
In Ch Ikey
HYQNKKAJVPMBDR-HIFRSBDPSA-N
Tcm Name
甜舌草
Tcm Name2
TIAN SHE CAO
Mol2 Path
/TCM_database/2007_3d_all/09450.mol2
Reference
4508
Num Hdonors
1
Tcm Name En
Sweet-tongue Lippia*
Drug Likeness
0.759
Num Hacceptors
2
Isomeric Smiles
CC1=CC(=O)[C@@H](CC1)[C@](C)(CCC=C(C)C)O
Canonical Smiles
CC1=CC(=O)C(CC1)C(C)(CCC=C(C)C)O
Herb Alias Names
Hernandulcin95602-94-1(6S)-6-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one7V22TJL7NX2-Cyclohexen-1-one, 6-[(1S)-1-hydroxy-1,5-dimethyl-4-hexen-1-yl]-3-methyl-, (6S)-UNII-7V22TJL7NX(6S)-6-((2S)-2-HYDROXY-6-METHYLHEPT-5-EN-2-YL)-3-METHYLCYCLOHEX-2-EN-1-ONE(S-(R*,R*))-6-(1-Hydroxy-1,5-dimethyl-4-hexenyl)-3-methyl-2-cyclohexen-1-oneSCHEMBL110562CHEBI:5678
Molecular Weight
236.180
Molecular Formula
C15H24O2
Molecular Formula
C15H24O2
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.469
Quantitative Estimate Of Drug Likeness（Qed）
0.761