ITCMDBv1
IngredientID 27363

Neogermitrine

C36H55NO11

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Herb: 5Ingredient: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
27363
Core Entity Id
33601
Source Entity Count
1
Preferred Name
Neogermitrine
Name En
Pubchem Id
91799750
Smiles Canonical
CCC(C)C(=O)OC1C(C2C(CN3CC(CCC3C2(C)O)C)C4C1(C5C(CC6C7(C5(C4)OC6(C(CC7)OC(=O)C)O)C)OC(=O)C)O)O
Molecular Formula
C36H55NO11
Molecular Weight
677.8320
Inchikey
ZRZLKBPAQMKVJY-FAPMBQQVSA-N
Inchi
InChI=1S/C36H55NO11/c1-8-18(3)31(41)47-30-28(40)27-21(16-37-15-17(2)9-10-25(37)33(27,7)42)22-14-34-29(35(22,30)43)23(45-19(4)38)13-24-32(34,6)12-11-26(46-20(5)39)36(24,44)48-34/h17-18,21-30,40,42-44H,8-16H2,1-7H3/t17-,18+,21-,22-,23+,24-,25-,26-,27+,28+,29+,30-,32-,33+,34+,35-,36-/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)O)C)OC(=O)C)O)O
Cas Id
Ob Score
Mol Logp
1.9245
Num H Donors
4
Num H Acceptors
12
Num Rotatable Bonds
5
Drug Likeness
0.2470
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Neogermitrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Neogermitrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Neogermitrine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
neogermitrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3952Z7LU8C
Role
alias
Source
HERB_v2
Preferred
No
Name
3952Z7LU8C
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-21-13-00707 (Beilstein Handbook Reference)
Role
alias
Source
HERB_v2
Preferred
No
Name
5-21-13-00707 (Beilstein Handbook Reference)
Role
alias
Source
itcmdb_public
Preferred
No
Name
508-66-7
Role
alias
Source
HERB_v2
Preferred
No
Name
508-66-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0075083
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0075083
Role
alias
Source
HERB_v2
Preferred
No
Name
CEVANE-3,4,7,14,15,16,20-HEPTOL, 4,9-EPOXY-, 3,7-DIACETATE 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-, 3,7-DIACETATE 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-, 3,7-DIACETATE 15-(2-METHYLBUTANOATE), (3.BETA.,4.ALPHA.,7.ALPHA.,15.ALPHA.(R),16.BETA.)-
Role
alias
Source
HERB_v2
Preferred
No
Name
CEVANE-3,4,7,14,15,16,20-HEPTOL, 4,9-EPOXY-, 3,7-DIACETATE 15-(2-METHYLBUTANOATE), (3.BETA.,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-, 3,7-DIACETATE 15-((-)-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-, 3,7-DIACETATE 15-((-)-2-METHYLBUTYRATE)
Role
alias
Source
HERB_v2
Preferred
No
Name
NEOGERMITRIN
Role
alias
Source
HERB_v2
Preferred
No
Name
NEOGERMITRIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-3952Z7LU8C
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-3952Z7LU8C
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3952Z7LU8C5-21-13-00707 (Beilstein Handbook Reference)508-66-7BRN 0075083CEVANE-3,4,7,14,15,16,20-HEPTOL, 4,9-EPOXY-, 3,7-DIACETATE 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-, 3,7-DIACETATE 15-(2-METHYLBUTANOATE), (3.BETA.,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-, 3,7-DIACETATE 15-((-)-2-METHYLBUTYRATE)NEOGERMITRINUNII-3952Z7LU8C

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN036629
Tcmid
15388
Tcm Id
19177237124911
Pub Chem
91799750
Tcmbank
TCMBANKIN008196
Etcm Ingredient
Neogermitrine
Itcmdb Generated
ITX-INGREDIENT-E3A9F3B21058

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C36H55NO11/c1-8-18(3)31(41)47-30-28(40)27-21(16-37-15-17(2)9-10-25(37)33(27,7)42)22-14-34-29(35(22,30)43)23(45-19(4)38)13-24-32(34,6)12-11-26(46-20(5)39)36(24,44)48-34/h17-18,21-30,40,42-44H,8-16H2,1-7H3/t17-,18+,21-,22-,23+,24-,25-,26-,27+,28+,29+,30-,32-,33+,34+,35-,36-/m0/s1
Mol Wt
677.8320000000004
Smiles
CCC(C)C(=O)OC1C(C2C(CN3CC(CCC3C2(C)O)C)C4C1(C5C(CC6C7(C5(C4)OC6(C(CC7)OC(=O)C)O)C)OC(=O)C)O)O
Mol Log P
1.924500000000002
In Ch Ikey
ZRZLKBPAQMKVJY-FAPMBQQVSA-N
Num Hdonors
4
Drug Likeness
0.247
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)O)C)OC(=O)C)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)O)C)OC(=O)C)O)O
Herb Alias Names
UNII-3952Z7LU8CNEOGERMITRIN3952Z7LU8C508-66-7BRN 00750835-21-13-00707 (Beilstein Handbook Reference)CEVANE-3,4,7,14,15,16,20-HEPTOL, 4,9-EPOXY-, 3,7-DIACETATE 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-, 3,7-DIACETATE 15-(2-METHYLBUTANOATE), (3.BETA.,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-, 3,7-DIACETATE 15-((-)-2-METHYLBUTYRATE)
Molecular Weight
677.380
Molecular Weight
677.8 g/mol
Molecular Formula
C36H55NO11
Molecular Formula
C36H55NO11
Molecular Formula
C36H55NO11
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.945
Quantitative Estimate Of Drug Likeness（Qed）
0.247