ITCMDBv1
IngredientID 30859

Pseudojervine

C33H49NO8

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Relationship Network

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30859
Core Entity Id
37483
Source Entity Count
1
Preferred Name
Pseudojervine
Name En
Pubchem Id
16398499
Smiles Canonical
CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5C(=O)C4=C3C)C)OC7C(C(C(C(O7)CO)O)O)O)C)NC1
Molecular Formula
C33H49NO8
Molecular Weight
587.7540
Inchikey
HYDDDNUKNMMWBD-VPLHBGEQSA-N
Inchi
InChI=1S/C33H49NO8/c1-15-11-22-26(34-13-15)17(3)33(42-22)10-8-20-21-6-5-18-12-19(40-31-30(39)29(38)27(36)23(14-35)41-31)7-9-32(18,4)25(21)28(37)24(20)16(33)2/h5,15,17,19-23,25-27,29-31,34-36,38-39H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,22+,23+,25+,26-,27+,29-,30+,31+,32-,33-/m0/s1
Isomeric Smiles
C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5C(=O)C4=C3C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)NC1
Cas Id
Ob Score
Mol Logp
2.0051
Num H Donors
5
Num H Acceptors
9
Num Rotatable Bonds
3
Drug Likeness
0.3140
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Pseudojervine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pseudojervine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pseudojervine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
pseudojervine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
36069-05-3
Role
alias
Source
HERB_v2
Preferred
No
Name
36069-05-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
6ZVR3FG6VQ
Role
alias
Source
HERB_v2
Preferred
No
Name
6ZVR3FG6VQ
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0072750
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0072750
Role
alias
Source
itcmdb_public
Preferred
No
Name
JERVINE, 3-beta-(D-GLUCOPYRANOSYLOXY)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
JERVINE, 3-beta-(D-GLUCOPYRANOSYLOXY)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Jervin-3-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Jervin-3-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
O-beta-D-Glucopyranosyljervine
Role
alias
Source
HERB_v2
Preferred
No
Name
O-beta-D-Glucopyranosyljervine
Role
alias
Source
itcmdb_public
Preferred
No
Name
PSEUDOJERVINE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
PSEUDOJERVINE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Pseudojervin
Role
alias
Source
HERB_v2
Preferred
No
Name
Pseudojervin
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-6ZVR3FG6VQ
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-6ZVR3FG6VQ
Role
alias
Source
itcmdb_public
Preferred
No
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

Aliases

Additional names normalized into the restored final schema.

36069-05-36ZVR3FG6VQBRN 0072750JERVINE, 3-beta-(D-GLUCOPYRANOSYLOXY)-Jervin-3-glucosideO-beta-D-GlucopyranosyljervinePSEUDOJERVINE [MI]PseudojervinUNII-6ZVR3FG6VQ藜芦LI LUBlack Falsehellebore

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN041035
Npass
NPC229900
Tcmid
18016
Pub Chem
16398499
Tcmbank
TCMBANKIN026656TCMBANKIN054862
Etcm Ingredient
Pseudojervine
Itcmdb Generated
ITX-INGREDIENT-E6C25633A95FITX-INGREDIENT-D8944FAD57B2

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C33H49NO8/c1-15-11-22-26(34-13-15)17(3)33(42-22)10-8-20-21-6-5-18-12-19(40-31-30(39)29(38)27(36)23(14-35)41-31)7-9-32(18,4)25(21)28(37)24(20)16(33)2/h5,15,17,19-23,25-27,29-31,34-36,38-39H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,22+,23+,25+,26-,27+,29-,30+,31+,32-,33-/m0/s1
Mol Wt
587.7540000000002
Smiles
CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5C(=O)C4=C3C)C)OC7C(C(C(C(O7)CO)O)O)O)C)NC1
Mol Log P
2.005100000000001
In Ch Ikey
HYDDDNUKNMMWBD-VPLHBGEQSA-N
Tcm Name
藜芦
Tcm Name2
LI LU
Mol2 Path
/TCM_database/2003_3d_all/7098.mol2
Reference
6
Num Hdonors
5
Tcm Name En
Black Falsehellebore
Drug Likeness
0.314
Num Hacceptors
9
Isomeric Smiles
C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5C(=O)C4=C3C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)NC1
Canonical Smiles
CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5C(=O)C4=C3C)C)OC7C(C(C(C(O7)CO)O)O)O)C)NC1
Herb Alias Names
36069-05-3PseudojervinJervin-3-glucosideO-beta-D-GlucopyranosyljervineUNII-6ZVR3FG6VQ6ZVR3FG6VQBRN 0072750PSEUDOJERVINE [MI]JERVINE, 3-beta-(D-GLUCOPYRANOSYLOXY)-
Molecular Weight
587.350
Molecular Weight
587.7 g/mol
Molecular Formula
C33H49NO8
Molecular Formula
C33H49NO8
Molecular Formula
C33H49NO8
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.881
Quantitative Estimate Of Drug Likeness（Qed）
0.314