ITCMDBv1
IngredientID 12004

Ballotenol

C20H30O5

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
12004
Core Entity Id
16509
Source Entity Count
1
Preferred Name
Ballotenol
Name En
Pubchem Id
21596487
Smiles Canonical
CC1C(=O)C(C2C(CCCC2(C1(CCC3=COC=C3)O)C)(C)CO)O
Molecular Formula
C20H30O5
Molecular Weight
350.4550
Inchikey
ACMWVFQSRHHUMC-WGRDYNQISA-N
Inchi
InChI=1S/C20H30O5/c1-13-15(22)16(23)17-18(2,12-21)7-4-8-19(17,3)20(13,24)9-5-14-6-10-25-11-14/h6,10-11,13,16-17,21,23-24H,4-5,7-9,12H2,1-3H3/t13-,16-,17+,18-,19+,20-/m1/s1
Isomeric Smiles
C[C@@H]1C(=O)[C@H]([C@H]2[C@@](CCC[C@@]2([C@]1(CCC3=COC=C3)O)C)(C)CO)O
Cas Id
Ob Score
Mol Logp
2.3280
Num H Donors
3
Num H Acceptors
5
Num Rotatable Bonds
4
Drug Likeness
0.7750
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Ballotenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ballotenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ballotenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
波斯益母草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BO SI YI MU CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Persia Motherwort*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2(1H)-NAPHTHALENONE, 4-(2-(3-FURANYL)ETHYL)OCTAHYDRO-1,4-DIHYDROXY-8-(HYDROXYMETHYL)-3,4A,8-TRIMETHYL-, (1.ALPHA.,3.BETA.,4.BETA.,4A.ALPHA.,8.ALPHA.,8A.BETA.)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(1H)-Naphthalenone, 4-(2-(3-furanyl)ethyl)octahydro-1,4-dihydroxy-8-(hydroxymethyl)-3,4a,8-trimethyl-, (1S,3S,4R,4aS,8S,8aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(1H)-Naphthalenone, 4-(2-(3-furanyl)ethyl)octahydro-1,4-dihydroxy-8-(hydroxymethyl)-3,4a,8-trimethyl-, (1S,3S,4R,4aS,8S,8aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2(1H)-Naphthalenone, 4-(2-(3-furanyl)ethyl)octahydro-1,4-dihydroxy-8-(hydroxymethyl)-3,4a,8-trimethyl-, (1alpha,3beta,4beta,4aalpha,8alpha,8abeta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
63543-36-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
63543-36-2
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27294339
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27294339
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4456739
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4456739
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-Y78418Z1UK
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-Y78418Z1UK
Role
alias
Source
itcmdb_public
Preferred
No
Name
Y78418Z1UK
Role
alias
Source
HERB_v2
Preferred
No
Name
Y78418Z1UK
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

波斯益母草BO SI YI MU CAOPersia Motherwort*2(1H)-NAPHTHALENONE, 4-(2-(3-FURANYL)ETHYL)OCTAHYDRO-1,4-DIHYDROXY-8-(HYDROXYMETHYL)-3,4A,8-TRIMETHYL-, (1.ALPHA.,3.BETA.,4.BETA.,4A.ALPHA.,8.ALPHA.,8A.BETA.)-2(1H)-Naphthalenone, 4-(2-(3-furanyl)ethyl)octahydro-1,4-dihydroxy-8-(hydroxymethyl)-3,4a,8-trimethyl-, (1S,3S,4R,4aS,8S,8aS)-2(1H)-Naphthalenone, 4-(2-(3-furanyl)ethyl)octahydro-1,4-dihydroxy-8-(hydroxymethyl)-3,4a,8-trimethyl-, (1alpha,3beta,4beta,4aalpha,8alpha,8abeta)-63543-36-2Q27294339SCHEMBL4456739UNII-Y78418Z1UKY78418Z1UK

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN017561
Tcmid
2133
Pub Chem
21596487
Tcmbank
TCMBANKIN038467

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C20H30O5/c1-13-15(22)16(23)17-18(2,12-21)7-4-8-19(17,3)20(13,24)9-5-14-6-10-25-11-14/h6,10-11,13,16-17,21,23-24H,4-5,7-9,12H2,1-3H3/t13-,16-,17+,18-,19+,20-/m1/s1
Mol Wt
350.455
Mol Log P
2.328000000000001
In Ch Ikey
ACMWVFQSRHHUMC-WGRDYNQISA-N
Tcm Name
波斯益母草
Tcm Name2
BO SI YI MU CAO
Mol2 Path
/TCM_database/2007_3d_all/02133.mol2
Reference
1521, 2499
Num Hdonors
3
Tcm Name En
Persia Motherwort*
Drug Likeness
0.775
Num Hacceptors
5
Isomeric Smiles
C[C@@H]1C(=O)[C@H]([C@H]2[C@@](CCC[C@@]2([C@]1(CCC3=COC=C3)O)C)(C)CO)O
Canonical Smiles
CC1C(=O)C(C2C(CCCC2(C1(CCC3=COC=C3)O)C)(C)CO)O
Herb Alias Names
Y78418Z1UKUNII-Y78418Z1UK63543-36-22(1H)-Naphthalenone, 4-(2-(3-furanyl)ethyl)octahydro-1,4-dihydroxy-8-(hydroxymethyl)-3,4a,8-trimethyl-, (1S,3S,4R,4aS,8S,8aS)-2(1H)-Naphthalenone, 4-(2-(3-furanyl)ethyl)octahydro-1,4-dihydroxy-8-(hydroxymethyl)-3,4a,8-trimethyl-, (1alpha,3beta,4beta,4aalpha,8alpha,8abeta)-SCHEMBL4456739Q272943392(1H)-NAPHTHALENONE, 4-(2-(3-FURANYL)ETHYL)OCTAHYDRO-1,4-DIHYDROXY-8-(HYDROXYMETHYL)-3,4A,8-TRIMETHYL-, (1.ALPHA.,3.BETA.,4.BETA.,4A.ALPHA.,8.ALPHA.,8A.BETA.)-
Molecular Weight
350.4 g/mol
Molecular Formula
C20H30O5
Num Rotatable Bonds
4