ITCMDBv1
IngredientID 20076

Germerine

C37H59NO11

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20076
Core Entity Id
25494
Source Entity Count
1
Preferred Name
Germerine
Name En
Pubchem Id
101277305
Smiles Canonical
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@](O2)(C([H])([H])[C@@]([H])([C@]([H])(C([H])([H])N(C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C3([H])[H])[C@@]3([H])[C@]4(O[H])C([H])([H])[H])[C@]4 ([H])[C@@]([H])(O[H])[C@]5([H])OC(=C([H])[H])[C@](C([H])([H])[H])(O[H])C([H])([H])C([H])([H])[H])[C@@]56O[H])[C@@]6([H])[C@]([H])(O[H])C7([H])[H])[C@@]7([H])[C@@]2(O[H])[C@@]1([H])OC(=O)[C@@]([H])(C([ H])([H])[H])C([H])([H])C([H])([H])[H]
Molecular Formula
C37H59NO11
Molecular Weight
693.8750
Inchikey
JOBMMOBXVRRLOS-BZMUIYTCSA-N
Inchi
InChI=1S/C37H59NO11/c1-8-19(4)30(41)48-29-27(40)26-20(17-38-16-18(3)10-11-24(38)34(26,7)44)21-15-35-28(36(21,29)45)22(39)14-23-32(35,5)13-12-25(37(23,46)49-35)47-31(42)33(6,43)9-2/h18-29,39-40,43-46H,8-17H2,1-7H3/t18-,19+,20-,21-,22+,23-,24-,25-,26+,27+,28+,29-,32-,33-,34+,35+,36-,37+/m0/s1
Isomeric Smiles
CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H](C[C@H]6[C@]7([C@]5(C4)O[C@]6([C@H](CC7)OC(=O)[C@](C)(CC)O)O)C)O)O)O
Cas Id
Ob Score
Mol Logp
1.4948
Num H Donors
6
Num H Acceptors
12
Num Rotatable Bonds
6
Drug Likeness
0.2210
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Germerine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Germerine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Germerine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Germerine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
藜芦
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LI LU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Black Falsehellebore
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
508-67-8
Role
alias
Source
HERB_v2
Preferred
No
Name
508-67-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
9V3T5CCW5U
Role
alias
Source
HERB_v2
Preferred
No
Name
9V3T5CCW5U
Role
alias
Source
itcmdb_public
Preferred
No
Name
CEVANE-3,4,7,14,15,16,20-HEPTOL, 4,9-EPOXY-, 3-((2S)-2-HYDROXY-2-METHYLBUTANOATE) 15-((2R)-2-METHYLBUTANOATE), (3.BETA.,4.ALPHA.,7.ALPHA.,15.ALPHA.,16.BETA.)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CEVANE-3,4,7,14,15,16,20-HEPTOL, 4,9-EPOXY-, 3-((2S)-2-HYDROXY-2-METHYLBUTANOATE) 15-((2R)-2-METHYLBUTANOATE), (3.BETA.,4.ALPHA.,7.ALPHA.,15.ALPHA.,16.BETA.)-
Role
alias
Source
HERB_v2
Preferred
No
Name
CEVANE-3,4,7,14,15,16,20-HEPTOL, 4,9-EPOXY-, 3-(2-HYDROXY-2-METHYLBUTANOATE) 15-(2-METHYLBUTANOATE), (3.BETA.(S),4.ALPHA.,7.ALPHA.,15.ALPHA.(R),16.BETA.)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CEVANE-3.BETA.,4.BETA.,7.ALPHA.,14,15.ALPHA.,16.BETA.,20-HEPTOL, 4,9-EPOXY-, 15-((+)-2-HYDROXY-2-METHYLBUTYRATE) 3-((-)-2-METHYLBUTYRATE)
Role
alias
Source
itcmdb_public
Preferred
No
Name
CEVANE-3.BETA.,4.BETA.,7.ALPHA.,14,15.ALPHA.,16.BETA.,20-HEPTOL, 4,9-EPOXY-, 15-((+)-2-HYDROXY-2-METHYLBUTYRATE) 3-((-)-2-METHYLBUTYRATE)
Role
alias
Source
HERB_v2
Preferred
No
Name
Cevane-3,4,7,14,15,16,20-heptol, 4,9-epoxy-, 3-(2-hydroxy-2-methylbutanoate) 15-(2-methylbutanoate), (3beta(S),4alpha,7alpha,15alpha(R),16beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-9V3T5CCW5U
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-9V3T5CCW5U
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23R,25R)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(2R)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (2S)-2-hydroxy-2-methylbutanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23R,25R)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(2R)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (2S)-2-hydroxy-2-methylbutanoate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

藜芦LI LUBlack Falsehellebore508-67-89V3T5CCW5UCEVANE-3,4,7,14,15,16,20-HEPTOL, 4,9-EPOXY-, 3-((2S)-2-HYDROXY-2-METHYLBUTANOATE) 15-((2R)-2-METHYLBUTANOATE), (3.BETA.,4.ALPHA.,7.ALPHA.,15.ALPHA.,16.BETA.)-CEVANE-3,4,7,14,15,16,20-HEPTOL, 4,9-EPOXY-, 3-(2-HYDROXY-2-METHYLBUTANOATE) 15-(2-METHYLBUTANOATE), (3.BETA.(S),4.ALPHA.,7.ALPHA.,15.ALPHA.(R),16.BETA.)-CEVANE-3.BETA.,4.BETA.,7.ALPHA.,14,15.ALPHA.,16.BETA.,20-HEPTOL, 4,9-EPOXY-, 15-((+)-2-HYDROXY-2-METHYLBUTYRATE) 3-((-)-2-METHYLBUTYRATE)Cevane-3,4,7,14,15,16,20-heptol, 4,9-epoxy-, 3-(2-hydroxy-2-methylbutanoate) 15-(2-methylbutanoate), (3beta(S),4alpha,7alpha,15alpha(R),16beta)-UNII-9V3T5CCW5U[(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23R,25R)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(2R)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (2S)-2-hydroxy-2-methylbutanoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN027586
Tcmid
8351
Pub Chem
10127730591800232
Tcmbank
TCMBANKIN039613
Etcm Ingredient
Germerine
Itcmdb Generated
ITX-INGREDIENT-DB8D7C4999B6

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C37H59NO11/c1-8-19(4)30(41)48-29-27(40)26-20(17-38-16-18(3)10-11-24(38)34(26,7)44)21-15-35-28(36(21,29)45)22(39)14-23-32(35,5)13-12-25(37(23,46)49-35)47-31(42)33(6,43)9-2/h18-29,39-40,43-46H,8-17H2,1-7H3/t18-,19+,20-,21-,22+,23-,24-,25-,26+,27+,28+,29-,32-,33-,34+,35+,36-,37+/m0/s1
Mol Wt
693.8750000000005
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@](O2)(C([H])([H])[C@@]([H])([C@]([H])(C([H])([H])N(C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C3([H])[H])[C@@]3([H])[C@]4(O[H])C([H])([H])[H])[C@]4 ([H])[C@@]([H])(O[H])[C@]5([H])OC(=C([H])[H])[C@](C([H])([H])[H])(O[H])C([H])([H])C([H])([H])[H])[C@@]56O[H])[C@@]6([H])[C@]([H])(O[H])C7([H])[H])[C@@]7([H])[C@@]2(O[H])[C@@]1([H])OC(=O)[C@@]([H])(C([ H])([H])[H])C([H])([H])C([H])([H])[H]
Mol Log P
1.494800000000003
In Ch Ikey
JOBMMOBXVRRLOS-BZMUIYTCSA-N
Tcm Name
藜芦
Tcm Name2
LI LU
Mol2 Path
/TCM_database/2003_3d_all/3322.mol2
Reference
6
Num Hdonors
6
Tcm Name En
Black Falsehellebore
Drug Likeness
0.221
Num Hacceptors
12
Isomeric Smiles
CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H](C[C@H]6[C@]7([C@]5(C4)O[C@]6([C@H](CC7)OC(=O)[C@](C)(CC)O)O)C)O)O)O
Canonical Smiles
CCC(C)C(=O)OC1C(C2C(CN3CC(CCC3C2(C)O)C)C4C1(C5C(CC6C7(C5(C4)OC6(C(CC7)OC(=O)C(C)(CC)O)O)C)O)O)O
Herb Alias Names
UNII-9V3T5CCW5U9V3T5CCW5U508-67-8[(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23R,25R)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(2R)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (2S)-2-hydroxy-2-methylbutanoateCevane-3,4,7,14,15,16,20-heptol, 4,9-epoxy-, 3-(2-hydroxy-2-methylbutanoate) 15-(2-methylbutanoate), (3beta(S),4alpha,7alpha,15alpha(R),16beta)-CEVANE-3,4,7,14,15,16,20-HEPTOL, 4,9-EPOXY-, 3-((2S)-2-HYDROXY-2-METHYLBUTANOATE) 15-((2R)-2-METHYLBUTANOATE), (3.BETA.,4.ALPHA.,7.ALPHA.,15.ALPHA.,16.BETA.)-CEVANE-3,4,7,14,15,16,20-HEPTOL, 4,9-EPOXY-, 3-(2-HYDROXY-2-METHYLBUTANOATE) 15-(2-METHYLBUTANOATE), (3.BETA.(S),4.ALPHA.,7.ALPHA.,15.ALPHA.(R),16.BETA.)-CEVANE-3.BETA.,4.BETA.,7.ALPHA.,14,15.ALPHA.,16.BETA.,20-HEPTOL, 4,9-EPOXY-, 15-((+)-2-HYDROXY-2-METHYLBUTYRATE) 3-((-)-2-METHYLBUTYRATE)((1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23R,25R)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-((2R)-2-methylbutanoyl)oxy-24-oxa-4-azaheptacyclo(12.12.0.02,11.04,9.015,25.018,23.019,25)hexacosan-22-yl) (2S)-2-hydroxy-2-methylbutanoate
Molecular Weight
691.430
Molecular Weight
693.9 g/mol
Molecular Formula
C38H61NO10
Molecular Formula
C38H61NO10
Molecular Formula
C37H59NO11
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.138
Quantitative Estimate Of Drug Likeness（Qed）
0.171