ITCMDBv1
IngredientID 31982

Rockogenin

C27H44O4

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Herb: 6Ingredient: 1Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
31982
Core Entity Id
38737
Source Entity Count
1
Preferred Name
Rockogenin
Name En
Pubchem Id
167555
Smiles Canonical
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@@]([H])(O[H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@@]2(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H]) ([H])O2)O3)[C@]3([H])C4([H])[H])[C@]45[H])[C@@]5([H])C([H])([H])C6([H])[H])[C@]6([H])C([H])([H])[C@@]1([H])O[H]
Molecular Formula
C27H44O4
Molecular Weight
432.6450
Inchikey
BQNMOLSYHYSCMS-TUUYSWIFSA-N
Inchi
InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,23-,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@@H](C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C)C)OC1
Cas Id
Ob Score
Mol Logp
4.7646
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
0
Drug Likeness
0.5790
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
12-Epirockogenin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
12-Epirockogenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
12-Epirockogenin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
12-Epirockogenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
12-epirockogenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
12-epirockogenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Epirockogenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Epirockogenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Rockogenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Rockogenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rockogenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rockogenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
琼麻;龙舌兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
番麻;东一号剑麻;龙舌兰;剑麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
番麻;檀香;剑麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FAN MA;DONG YI HAO JIAN MA;JIAN MA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
FAN MA;TAN XIANG;JIAN MA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
JIAN MA;FAN MA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
American Agave;Cultivate Sisalan Agave East-1;Sisal Hemp-plant
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
American Agave;Sandalwood;Sisal Hemp-plant
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Sisal Hemp-plant
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,2S,4S,5'R,6R,7S,8R,9S,10R,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-10,16-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2S,4S,5'R,6R,7S,8R,9S,10R,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,16-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(25R)-5alpha-Spirostane-3beta,12beta-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(25R)-5alpha-Spirostane-3beta,12beta-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(25R)-5alpha-spirostan-3beta,12beta-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(25R)-5alpha-spirostan-3beta,12beta-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
16653-52-4
Role
alias
Source
HERB_v2
Preferred
No
Name
16653-52-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
5 alpha,25 alpha-spirostan-3 beta,12-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5alpha,25alpha-Spirostan-3beta,12-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
Rockogenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rockogenin
Role
alias
Source
HERB_v2
Preferred
No
Name
Spirostan-3,12-diol, (3beta,5alpha,12beta,25R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spirostan-3,12-diol, (3beta,5alpha,12beta,25R)-
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

12-EpirockogeninEpirockogenin琼麻;龙舌兰番麻;东一号剑麻;龙舌兰;剑麻番麻;檀香;剑麻FAN MA;DONG YI HAO JIAN MA;JIAN MAFAN MA;TAN XIANG;JIAN MAJIAN MA;FAN MAAmerican Agave;Cultivate Sisalan Agave East-1;Sisal Hemp-plantAmerican Agave;Sandalwood;Sisal Hemp-plantSisal Hemp-plant(1R,2S,4S,5'R,6R,7S,8R,9S,10R,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-10,16-diol(1R,2S,4S,5'R,6R,7S,8R,9S,10R,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,16-diol(25R)-5alpha-Spirostane-3beta,12beta-diol(25R)-5alpha-spirostan-3beta,12beta-diol16653-52-45 alpha,25 alpha-spirostan-3 beta,12-diol5alpha,25alpha-Spirostan-3beta,12-diolSpirostan-3,12-diol, (3beta,5alpha,12beta,25R)-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN000845HBIN025414HBIN042385
Npass
NPC24106NPC271674
Tcmid
18878257927007
Sym Map
SMIT15269
Pub Chem
167555
Tcmbank
TCMBANKIN012950TCMBANKIN051666TCMBANKIN051667TCMBANKIN055877TCMBANKIN060484
Etcm Ingredient
12-EpirockogeninEpirockogeninRockogenin
Itcmdb Generated
ITX-INGREDIENT-468F45666E87ITX-INGREDIENT-5A3A4B4CAAE0ITX-INGREDIENT-64D420D174CBITX-INGREDIENT-6D6A7F2B6A02ITX-INGREDIENT-83BBA697D1CDITX-INGREDIENT-D75993CB16B4

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,23-,24+,25+,26-,27-/m1/s1
Mol Wt
432.6450000000003
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@@]([H])(O[H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@@]2(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H]) ([H])O2)O3)[C@]3([H])C4([H])[H])[C@]45[H])[C@@]5([H])C([H])([H])C6([H])[H])[C@]6([H])C([H])([H])[C@@]1([H])O[H]C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@]([H])(O[H])[C@@]([C@@]([H])([C@]([H])(C([H])([H])[H])[C@@]2(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])O2)O3)[C@]3 ([H])C4([H])[H])(C([H])([H])[H])[C@]45[H])[C@@]5([H])C([H])([H])C6([H])[H])[C@]6([H])C([H])([H])[C@@]1([H])O[H]C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@]([H])(O[H])[C@@]([C@@]([H])([C@]([H])(C([H])([H])[H])[C@@]2(C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])O2)O3)[C@]3( [H])C4([H])[H])(C([H])([H])[H])[C@]45[H])[C@@]5([H])C([H])([H])C6([H])[H])[C@]6([H])C([H])([H])[C@@]1([H])O[H]CC1CCC2(C(C3C(O2)CC4C3(C(CC5C4CCC6C5(CCC(C6)O)C)O)C)C)OC1
Mol Log P
4.764600000000004
Version
v1,v2
In Ch Ikey
BQNMOLSYHYSCMS-TUUYSWIFSA-N
Suppress
0
Tcm Name
琼麻;龙舌兰番麻;东一号剑麻;龙舌兰;剑麻番麻;檀香;剑麻
Tcm Name2
FAN MA;DONG YI HAO JIAN MA;JIAN MAFAN MA;TAN XIANG;JIAN MAJIAN MA;FAN MA
Mol2 Path
/TCM_database/2003_3d_all/2781.mol2/TCM_database/2003_3d_all/2782.mol2/TCM_database/2003_3d_all/7370.mol2
Reference
106, 10
Num Hdonors
2
Tcm Name En
American Agave;Cultivate Sisalan Agave East-1;Sisal Hemp-plantAmerican Agave;Sandalwood;Sisal Hemp-plantSisal Hemp-plant
Drug Likeness
0.579
Num Hacceptors
4
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3([C@@H](C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C)C)OC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(C(CC5C4CCC6C5(CCC(C6)O)C)O)C)C)OC1
Herb Alias Names
Rockogenin16653-52-45alpha,25alpha-Spirostan-3beta,12-diol(25R)-5alpha-spirostan-3beta,12beta-diol(1R,2S,4S,5'R,6R,7S,8R,9S,10R,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,16-diol(25R)-5alpha-Spirostane-3beta,12beta-diol5 alpha,25 alpha-spirostan-3 beta,12-diolSpirostan-3,12-diol, (3beta,5alpha,12beta,25R)-(1r,2s,4s,5'r,6r,7s,8r,9s,10r,12s,13s,16s,18s)-5',7,9,13-Tetramethylspiro[5-Oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-Oxane]-10,16-Diol(1R,2S,4S,5'R,6R,7S,8R,9S,10R,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-10,16-diol
Molecular Weight
432.320
Molecular Weight
432.6 g/mol
Molecule Formula
C27H44O4
Molecular Formula
C27H44O4
Molecular Formula
C27H44O4
Molecular Formula
C27H44O4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.7720.8590.898
Quantitative Estimate Of Drug Likeness（Qed）
0.579