ITCMDBv1
IngredientID 27362

Neogermbudine

C37H59NO12

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
27362
Core Entity Id
33600
Source Entity Count
1
Preferred Name
Neogermbudine
Name En
Pubchem Id
101297740
Smiles Canonical
CCC(C)C(=O)OC1C(C2C(CN3CC(CCC3C2(C)O)C)C4C1(C5C(CC6C7(C5(C4)OC6(C(CC7)OC(=O)C(C)(C(C)O)O)O)C)O)O)O
Molecular Formula
C37H59NO12
Molecular Weight
709.8740
Inchikey
LWSPRPDSPCBAKK-KFQWNRGESA-N
Inchi
InChI=1S/C37H59NO12/c1-8-18(3)30(42)49-29-27(41)26-20(16-38-15-17(2)9-10-24(38)34(26,7)45)21-14-35-28(36(21,29)46)22(40)13-23-32(35,5)12-11-25(37(23,47)50-35)48-31(43)33(6,44)19(4)39/h17-29,39-41,44-47H,8-16H2,1-7H3/t17-,18+,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]4C1([C@@H]5[C@@H](CC6[C@]7(C5(C4)O[C@@]6([C@H](CC7)OC(=O)[C@](C)([C@@H](C)O)O)O)C)O)O)O
Cas Id
Ob Score
Mol Logp
0.4656
Num H Donors
7
Num H Acceptors
13
Num Rotatable Bonds
6
Drug Likeness
0.1880
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Neogermbudine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Neogermbudine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Neogermbudine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
neogermbudine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
595-64-2
Role
alias
Source
HERB_v2
Preferred
No
Name
595-64-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cevane-3,4,7,14,15,16,20-heptol, 4,9-epoxy-, 3-(2,3-dihydroxy-2-methylbutanoate) 15-(2-methylbutanoate), (3beta(2S,3R),4alpha,7alpha,15alpha(R),16beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cevane-3,4,7,14,15,16,20-heptol, 4,9-epoxy-, 3-(2,3-dihydroxy-2-methylbutanoate) 15-(2-methylbutanoate), (3beta(2S,3R),4alpha,7alpha,15alpha(R),16beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90974908
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90974908
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2S,6S,9S,10S,11R,12R,13S,15S,16R,19S,22S,23S)-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,3R)-2,3-dihydroxy-2-methylbutanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,6S,9S,10S,11R,12R,13S,15S,16R,19S,22S,23S)-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,3R)-2,3-dihydroxy-2-methylbutanoate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

595-64-2Cevane-3,4,7,14,15,16,20-heptol, 4,9-epoxy-, 3-(2,3-dihydroxy-2-methylbutanoate) 15-(2-methylbutanoate), (3beta(2S,3R),4alpha,7alpha,15alpha(R),16beta)-DTXSID90974908[(1S,2S,6S,9S,10S,11R,12R,13S,15S,16R,19S,22S,23S)-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,3R)-2,3-dihydroxy-2-methylbutanoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN036628
Tcmid
15387
Tcm Id
24910
Pub Chem
1012977403037030
Tcmbank
TCMBANKIN025667
Etcm Ingredient
Neogermbudine
Itcmdb Generated
ITX-INGREDIENT-B35C6AB9C9C2

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C37H59NO12/c1-8-18(3)30(42)49-29-27(41)26-20(16-38-15-17(2)9-10-24(38)34(26,7)45)21-14-35-28(36(21,29)46)22(40)13-23-32(35,5)12-11-25(37(23,47)50-35)48-31(43)33(6,44)19(4)39/h17-29,39-41,44-47H,8-16H2,1-7H3/t17-,18+,19+,20-,21-,22+,23?,24-,25-,26+,27+,28+,29-,32-,33-,34+,35?,36?,37-/m0/s1
Mol Wt
709.8740000000006
Smiles
CCC(C)C(=O)OC1C(C2C(CN3CC(CCC3C2(C)O)C)C4C1(C5C(CC6C7(C5(C4)OC6(C(CC7)OC(=O)C(C)(C(C)O)O)O)C)O)O)O
Mol Log P
0.4656000000000034
In Ch Ikey
LWSPRPDSPCBAKK-KFQWNRGESA-N
Num Hdonors
7
Drug Likeness
0.188
Num Hacceptors
13
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]4C1([C@@H]5[C@@H](CC6[C@]7(C5(C4)O[C@@]6([C@H](CC7)OC(=O)[C@](C)([C@@H](C)O)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)(C(C)O)O)O)C)O)O)O
Herb Alias Names
595-64-2[(1S,2S,6S,9S,10S,11R,12R,13S,15S,16R,19S,22S,23S)-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,3R)-2,3-dihydroxy-2-methylbutanoateCevane-3,4,7,14,15,16,20-heptol, 4,9-epoxy-, 3-(2,3-dihydroxy-2-methylbutanoate) 15-(2-methylbutanoate), (3beta(2S,3R),4alpha,7alpha,15alpha(R),16beta)-DTXSID90974908
Molecular Weight
709.400
Molecular Weight
709.9 g/mol
Molecular Formula
C37H59NO12
Molecular Formula
C37H59NO12
Molecular Formula
C37H59NO12
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.930
Quantitative Estimate Of Drug Likeness（Qed）
0.188