ITCMDBv1
IngredientID 23660

Kamogenin

C27H40O5

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
23660
Core Entity Id
29485
Source Entity Count
1
Preferred Name
Kamogenin
Name En
Pubchem Id
12305426
Smiles Canonical
CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CC=C6C5(CC(C(C6)O)O)C)C)C)OC1
Molecular Formula
C27H40O5
Molecular Weight
444.6120
Inchikey
VSDHOXTXGGJBPB-CIKVEIHBSA-N
Inchi
InChI=1S/C27H40O5/c1-14-7-8-27(31-13-14)15(2)24-22(32-27)10-19-17-6-5-16-9-20(28)21(29)12-25(16,3)18(17)11-23(30)26(19,24)4/h5,14-15,17-22,24,28-29H,6-13H2,1-4H3/t14-,15+,17-,18+,19+,20-,21-,22+,24+,25+,26-,27-/m1/s1
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC=C6[C@@]5(C[C@H]([C@@H](C6)O)O)C)C)C)OC1
Cas Id
Ob Score
Mol Logp
3.8637
Num H Donors
2
Num H Acceptors
5
Num Rotatable Bonds
0
Drug Likeness
0.5550
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Kammogenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Kammogenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kammogenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Kammogenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kamogenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kamogenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Kamogenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kamogenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
无刺番麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU CI FAN MA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Spineless Agave
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R)-15,16-dihydroxy-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-18-ene-6,2'-oxane)-10-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(25R)-12-oxo-spirost-5-en-2alpha,3beta-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(25R)-12-oxo-spirost-5-en-2alpha,3beta-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(25R)-2alpha,3beta-dihydroxy-spirost-5-en-12-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(25R)-2alpha,3beta-dihydroxy-spirost-5-en-12-one
Role
alias
Source
HERB_v2
Preferred
No
Name
564-44-3
Role
alias
Source
HERB_v2
Preferred
No
Name
564-44-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:186902
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:186902
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kammogenin
Role
alias
Source
HERB_v2
Preferred
No
Name
Kammogenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kamogenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kamogenin
Role
alias
Source
HERB_v2
Preferred
No
Name
LMST01080040
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMST01080040
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Kammogenin无刺番麻WU CI FAN MASpineless Agave(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R)-15,16-dihydroxy-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-18-ene-6,2'-oxane)-10-one(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one(25R)-12-oxo-spirost-5-en-2alpha,3beta-diol(25R)-2alpha,3beta-dihydroxy-spirost-5-en-12-one564-44-3CHEBI:186902LMST01080040

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN032023HBIN032024
Npass
NPC284255NPC63068
Tcmid
1212231396
Pub Chem
12305426
Tcmbank
TCMBANKIN009233TCMBANKIN019328TCMBANKIN060481
Etcm Ingredient
KammogeninKamogenin
Itcmdb Generated
ITX-INGREDIENT-6D2F93F27D78ITX-INGREDIENT-E5E1C2CCE901ITX-INGREDIENT-F05953B541EBITX-INGREDIENT-F0772CBE969D

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C27H40O5/c1-14-7-8-27(31-13-14)15(2)24-22(32-27)10-19-17-6-5-16-9-20(28)21(29)12-25(16,3)18(17)11-23(30)26(19,24)4/h5,14-15,17-22,24,28-29H,6-13H2,1-4H3/t14-,15+,17-,18+,19+,20-,21-,22+,24+,25+,26-,27-/m1/s1
Mol Wt
444.6120000000003
Smiles
CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CC=C6C5(CC(C(C6)O)O)C)C)C)OC1[C@]1([H])(O[H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C(=O)[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@]4(OC([H])([H])[C@]([H])(C([H])([H] )[H])C([H])([H])C4([H])[H])O5)[C@]5([H])C6([H])[H])[C@@]36[H])C([H])([H])[C@@]1([H])O[H]
Mol Log P
3.863700000000004
In Ch Ikey
VSDHOXTXGGJBPB-CIKVEIHBSA-N
Tcm Name
无刺番麻
Tcm Name2
WU CI FAN MA
Mol2 Path
/TCM_database/2003_3d_all/4677.mol2/TCM_database/2007_3d_all/12126.mol2
Reference
6
Num Hdonors
2
Tcm Name En
Spineless AgaveSpineless Agave
Drug Likeness
0.555
Num Hacceptors
5
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC=C6[C@@]5(C[C@H]([C@@H](C6)O)O)C)C)C)OC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CC=C6C5(CC(C(C6)O)O)C)C)C)OC1
Herb Alias Names
Kamogenin564-44-3(25R)-12-oxo-spirost-5-en-2alpha,3beta-diol(25R)-2alpha,3beta-dihydroxy-spirost-5-en-12-one(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R)-15,16-dihydroxy-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-18-ene-6,2'-oxane)-10-oneCHEBI:186902LMST01080040
Molecular Weight
444.290
Molecular Weight
444.6 g/mol
Molecular Formula
C27H40O5
Molecular Formula
C27H40O5
Molecular Formula
C27H40O5
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.8250.828
Quantitative Estimate Of Drug Likeness（Qed）
0.555