ITCMDBv1
IngredientID 33775

Tigogenin

C27H42O3

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Experiment: 1Herb: 12Ingredient: 1Reference: 3Target: 12Links: 28
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
33775
Core Entity Id
40739
Source Entity Count
1
Preferred Name
Tigogenin
Name En
Pubchem Id
101692
Smiles Canonical
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@@]([C@@]([H])([C@]([H])(C([H])([H])[H])[C@@]2(C([H])([H])C([H])([H])[C@@](C([H])([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]
Molecular Formula
C27H42O3
Molecular Weight
414.6300
Inchikey
CIBAPVLFORANSS-AIEOQHCFSA-N
Inchi
InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-18,20-24H,5-15H2,1-4H3/t16-,17+,18+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@H](C3C(O2)C[C@@H]4[C@@]3(CCC5C4CC[C@@H]6[C@@]5(CCC(C6)O)C)C)C)OC1
Cas Id
75172-34-8
Ob Score
13.1616
Mol Logp
5.7938
Num H Donors
0
Num H Acceptors
3
Num Rotatable Bonds
0
Drug Likeness
0.4870
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Tigogenone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Epi-sarsasapogenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Epi-sarsasapogenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Epi-sarsasapogenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Epismilagenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Epismilagenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gloriogenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gloriogenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gloriogenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Neotigogenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Neotigogenin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Neotigogenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Neotigogenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sarsapogenine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sarsapogenine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sarsapogenine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sarsasapogeni
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sarsasapogeni
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sarsasapogeni
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sarsasopogenin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sarsasopogenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sarsasopogenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Spirostan-3-Ol, (3Alpha,5Alpha,25S)-
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Spirostan-3-Ol, (3Beta,5Alpha,25S)-
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Spirostan-3-ol, (3alpha,5alpha,25S)-
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Spirostan-3-ol,(3alpha,5alpha,25s)-
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Spirostan-3-ol,(3alpha,5alpha,25s)-
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Spirostan-3-ol,(3beta,5alpha,25s)-
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Spirostan-3-ol,(3beta,5alpha,25s)-
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tigogenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tigogenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tigogenin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tigogenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tigogenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tigogenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tigogenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tigogenone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tigogenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tigogenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
epi-sarsasapogenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
epismilagenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
sarsasapogeni
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
sarsasapogeni
Role
preferred
Source
TCMBank
Preferred
Yes
Name
sarsasopogenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
东一号剑麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
剑麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
叉蕊薯蓣
Role
TCM_name
Source
TCMBank
Preferred
No
Name
无刺番麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
琼麻;鲶鱼须;狭叶龙舌兰;剑麻;无刺番麻;威灵仙
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHA RUI SHU YU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
DONG YI HAO JIAN MA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
JIAN MA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
JIAN MA;NIAN YU XU;XIA YE LONG SHE LAN;WU CI FAN MA;NIAN YU XU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
WU CI FAN MA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CoIIett Yam
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Cultivate Sisalan Agave East-1
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Sisal Hemp-plant
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Sisal Hemp-plant;Siebold Greenbrier;Shortleaf Agave;Spineless Agave
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Spineless Agave
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1'R,2R,2'S,4'R,7'S,8'R,9'S,12'S,13'S)-5,7',9',13'-TETRAMETHYL-5'-OXASPIRO[OXANE-2,6'-PENTACYCLO[10.8.0.0(2),?.0?,?.0(1)(3),(1)?]ICOSAN]-16'-OL
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-16-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(25R)-5alpha-Spirostan-3beta-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(25R)-5alpha-Spirostan-3beta-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(25R)-Spirostan-3alpha-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(25R)-Spirostan-3alpha-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(25S)-5alpha-spirostan-3beta-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(25S)-5alpha-spirostan-3beta-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(25S)-5beta-Spirostan-3beta-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(25S)-5beta-Spirostan-3beta-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(25r)-5a-spirostan-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(25r)-5a-spirostan-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(25r)3alpha-hydroxy-5beta-spirostane
Role
alias
Source
itcmdb_public
Preferred
No
Name
(25r)3alpha-hydroxy-5beta-spirostane
Role
alias
Source
HERB_v2
Preferred
No
Name
(3alpha,5beta,25S)-Spirostan-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3alpha,5beta,25S)-Spirostan-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3beta,5alpha,25S)-spirostan-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3beta,5alpha,25S)-spirostan-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5alpha,25R)-Spirostan-3beta-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5alpha,25R)-Spirostan-3beta-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(5alpha,25R)-spirostan-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(5alpha,25R)-spirostan-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5alpha,25R)spirostan-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5alpha,25R)spirostan-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
126-19-2
Role
alias
Source
HERB_v2
Preferred
No
Name
126-19-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
16653-88-6
Role
alias
Source
HERB_v2
Preferred
No
Name
16653-88-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
25S-Tigogenin
Role
alias
Source
HERB_v2
Preferred
No
Name
25S-Tigogenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
25beta-Tigogenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
25beta-Tigogenin
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Dehydrotigogenin
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Dehydrotigogenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Episarsasapogenin
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Episarsasapogenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Epismilagenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Epismilagenin
Role
alias
Source
HERB_v2
Preferred
No
Name
470-01-9
Role
alias
Source
HERB_v2
Preferred
No
Name
470-01-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
470-03-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
470-03-1
Role
alias
Source
HERB_v2
Preferred
No
Name
470-07-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
470-07-5
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6-Dihydrodiosgenin
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6-Dihydrodiosgenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-BETA, 20-ALPHA, 22-ALPHA, 25D-SPIROSTAN-3-ALPHA-OL
Role
alias
Source
HERB_v2
Preferred
No
Name
5-BETA, 20-ALPHA, 22-ALPHA, 25D-SPIROSTAN-3-ALPHA-OL
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-alpha-Spirostan-3-beta-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-alpha-Spirostan-3-beta-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-epi-sarsasapogenin
Role
alias
Source
HERB_v2
Preferred
No
Name
5-epi-sarsasapogenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
5alpha-Spirostan-3-one, (25R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5alpha-Spirostan-3-one, (25R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
75172-34-8
Role
alias
Source
HERB_v2
Preferred
No
Name
75172-34-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
75172-34-8
Role
alias
Source
TCMBank
Preferred
No
Name
77-60-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
77-60-1
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-8053
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-8053
Role
alias
Source
TCMBank
Preferred
No
Name
AC-8053
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS025402319
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS025402319
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS025402319
Role
alias
Source
itcmdb_public
Preferred
No
Name
BG01705212
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:9595
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9595
Role
alias
Source
itcmdb_public
Preferred
No
Name
Episarsasapogenin
Role
alias
Source
HERB_v2
Preferred
No
Name
Episarsasapogenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
GMBQZIIUCVWOCD-SGKIHABASA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
GMBQZIIUCVWOCD-SGKIHABASA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00270414
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00270414
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 231816
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 231816
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 232021
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 232021
Role
alias
Source
HERB_v2
Preferred
No
Name
Parigenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Parigenin
Role
alias
Source
HERB_v2
Preferred
No
Name
Q-201700
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q-201700
Role
alias
Source
TCMBank
Preferred
No
Name
Q-201700
Role
alias
Source
HERB_v2
Preferred
No
Name
Sarsagenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sarsagenin
Role
alias
Source
HERB_v2
Preferred
No
Name
Sarsagenin [INN]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sarsagenin [INN]
Role
alias
Source
HERB_v2
Preferred
No
Name
Sarsasapogenenin
Role
alias
Source
HERB_v2
Preferred
No
Name
Sarsasapogenenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sarsasapogenin
Role
alias
Source
HERB_v2
Preferred
No
Name
Sarsasapogenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spirostan-3-ol, (3alpha,5alpha,25S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spirostan-3-ol, (3alpha,5alpha,25S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Spirostan-3-ol, (3alpha,5beta,25R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spirostan-3-ol, (3alpha,5beta,25R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Spirostan-3-ol, (3alpha,5beta,25S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Spirostan-3-ol, (3alpha,5beta,25S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spirostan-3-ol, (3beta,5alpha,25S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spirostan-3-ol, (3beta,5alpha,25S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Spirostan-3-ol, (3beta,5beta,25S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Spirostan-3-ol, (3beta,5beta,25S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spirostan-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spirostan-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Spirostan-3-one, (5alpha,25R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Spirostan-3-one, (5alpha,25R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
TICOGENIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
TICOGENIN
Role
alias
Source
HERB_v2
Preferred
No
Name
Tigogenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tigogenin
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-4SMU15RR44
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-4SMU15RR44
Role
alias
Source
HERB_v2
Preferred
No
Name
Yuccagenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Yuccagenone
Role
alias
Source
HERB_v2
Preferred
No
Name
sarsapogenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
sarsapogenin
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

TigogenoneEpi-sarsasapogeninEpismilageninGloriogeninNeotigogeninSarsapogenineSarsasapogeniSarsasopogeninSpirostan-3-Ol, (3Alpha,5Alpha,25S)-Spirostan-3-Ol, (3Beta,5Alpha,25S)-Spirostan-3-ol,(3alpha,5alpha,25s)-Spirostan-3-ol,(3beta,5alpha,25s)-东一号剑麻剑麻叉蕊薯蓣无刺番麻琼麻;鲶鱼须;狭叶龙舌兰;剑麻;无刺番麻;威灵仙CHA RUI SHU YUDONG YI HAO JIAN MAJIAN MAJIAN MA;NIAN YU XU;XIA YE LONG SHE LAN;WU CI FAN MA;NIAN YU XUWU CI FAN MACoIIett YamCultivate Sisalan Agave East-1Sisal Hemp-plantSisal Hemp-plant;Siebold Greenbrier;Shortleaf Agave;Spineless AgaveSpineless Agave(1'R,2R,2'S,4'R,7'S,8'R,9'S,12'S,13'S)-5,7',9',13'-TETRAMETHYL-5'-OXASPIRO[OXANE-2,6'-PENTACYCLO[10.8.0.0(2),?.0?,?.0(1)(3),(1)?]ICOSAN]-16'-OL(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-one(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-16-ol(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol(25R)-5alpha-Spirostan-3beta-ol(25R)-Spirostan-3alpha-ol(25S)-5alpha-spirostan-3beta-ol(25S)-5beta-Spirostan-3beta-ol(25r)-5a-spirostan-3-one(25r)3alpha-hydroxy-5beta-spirostane(3alpha,5beta,25S)-Spirostan-3-ol(3beta,5alpha,25S)-spirostan-3-ol(5alpha,25R)-Spirostan-3beta-ol(5alpha,25R)-spirostan-3-ol(5alpha,25R)spirostan-3-one126-19-216653-88-625S-Tigogenin25beta-Tigogenin3-Dehydrotigogenin3-Episarsasapogenin3-Epismilagenin470-01-9470-03-1470-07-55,6-Dihydrodiosgenin5-BETA, 20-ALPHA, 22-ALPHA, 25D-SPIROSTAN-3-ALPHA-OL5-alpha-Spirostan-3-beta-ol5-epi-sarsasapogenin5alpha-Spirostan-3-one, (25R)-75172-34-877-60-1AC-8053AKOS025402319BG01705212CHEBI:9595EpisarsasapogeninGMBQZIIUCVWOCD-SGKIHABASA-NMFCD00270414NSC 231816NSC 232021ParigeninQ-201700SarsageninSarsagenin [INN]SarsasapogeneninSarsasapogeninSpirostan-3-ol, (3alpha,5beta,25R)-Spirostan-3-ol, (3alpha,5beta,25S)-Spirostan-3-ol, (3beta,5beta,25S)-Spirostan-3-oneSpirostan-3-one, (5alpha,25R)-TICOGENINUNII-4SMU15RR44Yuccagenonesarsapogenin

Cross References

Trusted external identifiers retained for this final record.

Cas
126-19-2470-01-975172-34-877-60-1
Hit
C0682
Herb
HBIN025419HBIN025421HBIN027995HBIN036749HBIN043195HBIN043196HBIN043197HBIN043203HBIN044613HBIN044614HBIN046412HBIN046417
Npass
NPC150324NPC248944NPC257296NPC47319NPC7479
Tcmid
1545419375213672137224872701270218587
Tcmsp
MOL003892MOL003893MOL004495MOL007158MOL007362MOL008506MOL008519MOL008522MOL008581
Sym Map
SMIT00193SMIT00205SMIT00284SMIT00356SMIT05897SMIT08643SMIT08811SMIT09788
Tcm Id
122312252342480
Pub Chem
101692117065596123044301230443315657721983653486207920959951299516
Tcmbank
TCMBANKIN010884TCMBANKIN014102TCMBANKIN020392TCMBANKIN021176TCMBANKIN023971TCMBANKIN051546TCMBANKIN051674TCMBANKIN055878TCMBANKIN056754TCMBANKIN060512
Etcm Ingredient
Epi-sarsasapogeninTigogeninTigogenonesarsasapogenisarsasopogenin
Itcmdb Generated
ITX-INGREDIENT-1085665D69F2ITX-INGREDIENT-145BD73EDAA6ITX-INGREDIENT-1FE97EC211F6ITX-INGREDIENT-35020BCCF5CEITX-INGREDIENT-3926595A3A0AITX-INGREDIENT-3C4CFE3A8160ITX-INGREDIENT-72050122DB39ITX-INGREDIENT-904FF1E33DE7ITX-INGREDIENT-9DBC0E1CAF6BITX-INGREDIENT-AB2ACE7F251CITX-INGREDIENT-BB1C2ED839C8ITX-INGREDIENT-D215F5DDA478ITX-INGREDIENT-E9EA55D2CA82ITX-INGREDIENT-F1CE7A079D03ITX-INGREDIENT-FA7822313FD9ITX-INGREDIENT-FD0090F8CFA7

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-18,20-24H,5-15H2,1-4H3/t16-,17+,18+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18+,19?,20?,21?,22+,23?,24?,25+,26+,27-/m1/s1InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18-,19-,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18+,19+,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18-,19+,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16?,17-,18?,19?,20+,21-,22-,23+,24-,25-,26-,27+/m0/s1
Mol Wt
414.6300000000003416.6460000000002
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@@]([C@@]([H])([C@]([H])(C([H])([H])[H])[C@@]2(C([H])([H])C([H])([H])[C@@](C([H])([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])([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])C1=OC1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([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])([H])[C@](C([H])([H])[H])([C@@]2([H])[C@@]([H])(C3([H])[H])O[C@]4(C([H])([H])C([H])([H])[C@](C([H])([H])O4)([H])C([H])([H])[H])[ C@@]2([H])C([H])([H])[H])[C@]35[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(CCC5C4CCC6C5(CCC(C6)O)C)C)C)OC1
Mol Log P
5.7938000000000065.7938000000000076.002000000000007
Version
v1,v2
In Ch Ikey
CIBAPVLFORANSS-AIEOQHCFSA-NGMBQZIIUCVWOCD-FHDSXHSESA-NGMBQZIIUCVWOCD-GTGHUROTSA-NGMBQZIIUCVWOCD-MFRNJXNGSA-NGMBQZIIUCVWOCD-MYNAPXDISA-NGMBQZIIUCVWOCD-PUHUBZITSA-NGMBQZIIUCVWOCD-RHHRBMONSA-NGMBQZIIUCVWOCD-SGKIHABASA-NGMBQZIIUCVWOCD-WWASVFFGSA-N
Ob Score
13.1616397713.16164; 14.086399; 16.05314; 80.984145; 16.884959; 16.467209; 17.40804513.16214.08614.0863994616.05316.0531416.0531402516.46716.4672090916.8849585916.88495916.88517.40817.4080449737.3465079737.34780.98480.98414473
Suppress
0
Tcm Name
东一号剑麻剑麻叉蕊薯蓣无刺番麻琼麻;鲶鱼须;狭叶龙舌兰;剑麻;无刺番麻;威灵仙
Tcm Name2
CHA RUI SHU YUDONG YI HAO JIAN MAJIAN MAJIAN MA;NIAN YU XU;XIA YE LONG SHE LAN;WU CI FAN MA;NIAN YU XUWU CI FAN MA
Mol2 Path
/TCM_database/2003_3d_all/2784.mol2/TCM_database/2003_3d_all/6242.mol2/TCM_database/2003_3d_all/8433.mol2/TCM_database/2003_3d_all/8434.mol2/TCM_database/2007_3d_all/08588.mol2
Reference
1010, 24, 66025036, 106, 10, 660, 2503
Num Hdonors
01
Tcm Name En
CoIIett YamCultivate Sisalan Agave East-1Sisal Hemp-plantSisal Hemp-plant;Siebold Greenbrier;Shortleaf Agave;Spineless AgaveSpineless Agave
Drug Likeness
0.4870.543
Num Hacceptors
3
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@H](C3C(O2)C[C@@H]4[C@@]3(CCC5C4CC[C@@H]6[C@@]5(CCC(C6)O)C)C)C)OC1C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CCC(=O)C6)C)C)C)OC1C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@H](C6)O)C)C)C)OC1C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@H](C6)O)C)C)C)OC1C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@H](C6)O)C)C)C)OC1C[C@H]1[C@H]2[C@@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5[C@@]4(CCC(C5)O)C)C)O[C@]16CCC(CO6)C
Molecule Weight
414.69416.71
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(=O)C6)C)C)C)OC1CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)OC1
Herb Alias Names
Episarsasapogenin470-03-1(3alpha,5beta,25S)-Spirostan-3-olSpirostan-3-ol, (3alpha,5beta,25S)-(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol3-EpisarsasapogeninNSC 231816(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-16-olSpirostan-3-ol, (3.alpha.,5.beta.,25S)-
Molecular Weight
414.310416.330
Molecular Weight
416.6 g/mol416.64
Molecule Formula
C27H44O3
Molecular Formula
C27H42O3C27H44O3
Molecular Formula
C27H42O3C27H44O3
Molecular Formula
C27H42O3C27H44O3
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.5580.5610.6980.8050.814
Quantitative Estimate Of Drug Likeness（Qed）
0.4870.543