ITCMDBv1
IngredientID 23831

Kobusine

C20H27NO2

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
23831
Core Entity Id
29673
Source Entity Count
1
Preferred Name
Kobusine
Name En
Pubchem Id
101306750
Smiles Canonical
CC12CCCC34C1C5CC67C3C(C(CC6C4N5C2)C(=C)C7O)O
Molecular Formula
C20H27NO2
Molecular Weight
313.4410
Inchikey
SYQIMSBCRURKCZ-FUUSBGSBSA-N
Inchi
InChI=1S/C20H27NO2/c1-9-10-6-11-16-19-5-3-4-18(2)8-21(16)12(14(18)19)7-20(11,17(9)23)15(19)13(10)22/h10-17,22-23H,1,3-8H2,2H3/t10-,11-,12+,13+,14-,15+,16?,17-,18+,19+,20?/m1/s1
Isomeric Smiles
C[C@@]12CCC[C@]34[C@@H]1[C@@H]5CC67[C@H]3[C@H]([C@H](C[C@@H]6C4N5C2)C(=C)[C@H]7O)O
Cas Id
Ob Score
Mol Logp
1.7932
Num H Donors
2
Num H Acceptors
3
Num Rotatable Bonds
0
Drug Likeness
0.6700
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Kobusine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kobusine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
kobusine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,5R,9S,11R,13R,16S,17R,18S,19S)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-13,19-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,5R,9S,11R,13R,16S,17R,18S,19S)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-13,19-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
27530-78-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
27530-78-5
Role
alias
Source
HERB_v2
Preferred
No
Name
4-21-00-02341 (Beilstein Handbook Reference)
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-21-00-02341 (Beilstein Handbook Reference)
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0036135
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0036135
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40950212
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40950212
Role
alias
Source
HERB_v2
Preferred
No
Name
Hetisan-11,15-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hetisan-11,15-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
Hetisan-11,15-diol, (11-beta,15-beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hetisan-11,15-diol, (11-beta,15-beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Hetisan-11-beta,15-beta-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
Hetisan-11-beta,15-beta-diol
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,5R,9S,11R,13R,16S,17R,18S,19S)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-13,19-diol27530-78-54-21-00-02341 (Beilstein Handbook Reference)BRN 0036135DTXSID40950212Hetisan-11,15-diolHetisan-11,15-diol, (11-beta,15-beta)-Hetisan-11-beta,15-beta-diol

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN032221
Tcmid
32729
Pub Chem
101306750160150
Tcmbank
TCMBANKIN030450

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C20H27NO2/c1-9-10-6-11-16-19-5-3-4-18(2)8-21(16)12(14(18)19)7-20(11,17(9)23)15(19)13(10)22/h10-17,22-23H,1,3-8H2,2H3/t10-,11-,12+,13+,14-,15+,16?,17-,18+,19+,20?/m1/s1
Mol Wt
313.441
Smiles
CC12CCCC34C1C5CC67C3C(C(CC6C4N5C2)C(=C)C7O)O
Mol Log P
1.793200000000001
In Ch Ikey
SYQIMSBCRURKCZ-FUUSBGSBSA-N
Num Hdonors
2
Drug Likeness
0.67
Num Hacceptors
3
Isomeric Smiles
C[C@@]12CCC[C@]34[C@@H]1[C@@H]5CC67[C@H]3[C@H]([C@H](C[C@@H]6C4N5C2)C(=C)[C@H]7O)O
Canonical Smiles
CC12CCCC34C1C5CC67C3C(C(CC6C4N5C2)C(=C)C7O)O
Herb Alias Names
Hetisan-11,15-diol27530-78-5(1S,5R,9S,11R,13R,16S,17R,18S,19S)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-13,19-diolHetisan-11-beta,15-beta-diolBRN 0036135Hetisan-11,15-diol, (11-beta,15-beta)-4-21-00-02341 (Beilstein Handbook Reference)DTXSID40950212
Molecular Weight
313.4 g/mol
Molecular Formula
C20H27NO2
Molecular Formula
C20H27NO2
Num Rotatable Bonds
0