ITCMDBv1
IngredientID 27436

Protoveratrine b

C41H63NO15

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 4Ingredient: 1Target: 2Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
27436
Core Entity Id
33682
Source Entity Count
1
Preferred Name
Protoveratrine b
Name En
Pubchem Id
118701446
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(C([H])([H])[H])O[H])[C@] 4([H])[C@@]([H])(O[H])[C@@]5(OC([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])=O)[H])[C@@]56O[H])[C@@]6([H])[C@]([H])(OC(C([H])([H])[H])=O)[C@@]7(OC(=O)C([H])([H])[H])C([H])([H])[H])[C@@]7([H])[C @@]2(O[H])[C@@]1([H])OC(=O)[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[H]
Molecular Formula
C41H63NO15
Molecular Weight
809.9470
Inchikey
BFLXOMFFVWQPAZ-CEEVVQPDSA-N
Inchi
InChI=1S/C41H63NO15/c1-10-19(3)34(47)56-33-28(46)27-23(17-42-16-18(2)11-12-25(42)38(27,9)50)24-15-39-32(40(24,33)51)30(54-22(6)45)29(53-21(5)44)31-36(39,7)14-13-26(41(31,52)57-39)55-35(48)37(8,49)20(4)43/h18-20,23-33,43,46,49-52H,10-17H2,1-9H3/t18-,19+,20+,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37+,38+,39+,40-,41+/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@@H]([C@H]6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)[C@@](C)([C@@H](C)O)O)O)C)OC(=O)C)OC(=O)C)O)O
Cas Id
Ob Score
Mol Logp
0.5780
Num H Donors
6
Num H Acceptors
16
Num Rotatable Bonds
8
Drug Likeness
0.1450
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Neoprotoveratrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Neoprotoveratrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Neoprotoveratrine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Neoprotoveratrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Protoveratrine b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Protoveratrine b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
protoveratrine b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
124-97-0
Role
alias
Source
HERB_v2
Preferred
No
Name
124-97-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0077630
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0077630
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 204-719-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 204-719-2
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 7527
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 7527
Role
alias
Source
HERB_v2
Preferred
No
Name
Neoprotoveratrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Neoprotoveratrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Neoprotoveratrine
Role
alias
Source
HERB_v2
Preferred
No
Name
Neoprotoveratrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-AK816144R9
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-AK816144R9
Role
alias
Source
HERB_v2
Preferred
No
Name
Veratetrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Veratetrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Veratetrine
Role
alias
Source
HERB_v2
Preferred
No
Name
Veratetrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
protoveratrine B
Role
alias
Source
HERB_v2
Preferred
No
Name
protoveratrine B
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Neoprotoveratrine124-97-0BRN 0077630EINECS 204-719-2NSC 7527NeoprotoveratrinUNII-AK816144R9VeratetrinVeratetrine

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN036719HBIN040955
Npass
NPC55600
Tcmid
15443
Tcm Id
152023510
Pub Chem
11870144618477544222158
Tcmbank
TCMBANKIN003009TCMBANKIN020321TCMBANKIN054864
Etcm Ingredient
Neoprotoveratrine
Itcmdb Generated
ITX-INGREDIENT-061AA7B90373ITX-INGREDIENT-CD92BDAA8632

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C41H63NO15/c1-10-19(3)34(47)56-33-28(46)27-23(17-42-16-18(2)11-12-25(42)38(27,9)50)24-15-39-32(40(24,33)51)30(54-22(6)45)29(53-21(5)44)31-36(39,7)14-13-26(41(31,52)57-39)55-35(48)37(8,49)20(4)43/h18-20,23-33,43,46,49-52H,10-17H2,1-9H3/t18-,19+,20+,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37+,38+,39+,40-,41+/m0/s1
Mol Wt
809.9470000000005
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(C([H])([H])[H])O[H])[C@] 4([H])[C@@]([H])(O[H])[C@@]5(OC([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])=O)[H])[C@@]56O[H])[C@@]6([H])[C@]([H])(OC(C([H])([H])[H])=O)[C@@]7(OC(=O)C([H])([H])[H])C([H])([H])[H])[C@@]7([H])[C @@]2(O[H])[C@@]1([H])OC(=O)[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[H]CCC(C)C(=O)OC1C(C2C(CN3CC(CCC3C2(C)O)C)C4C1(C5C(C(C6C7(C5(C4)OC6(C(CC7)OC(=O)C(C)(C(C)O)O)O)C)OC(=O)C)OC(=O)C)O)O
Mol Log P
0.5780000000000061
In Ch Ikey
BFLXOMFFVWQPAZ-CEEVVQPDSA-N
Tcm Name
绿藜芦
Tcm Name2
LV LI LU
Mol2 Path
/TCM_database/2003_3d_all/6234.mol2
Reference
658, 1521
Num Hdonors
6
Tcm Name En
Green Falsehellebore
Drug Likeness
0.145
Num Hacceptors
16
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@@H]([C@H]6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)[C@@](C)([C@@H](C)O)O)O)C)OC(=O)C)OC(=O)C)O)O
Canonical Smiles
CCC(C)C(=O)OC1C(C2C(CN3CC(CCC3C2(C)O)C)C4C1(C5C(C(C6C7(C5(C4)OC6(C(CC7)OC(=O)C(C)(C(C)O)O)O)C)OC(=O)C)OC(=O)C)O)O
Herb Alias Names
protoveratrine BVeratetrineVeratetrin124-97-0NeoprotoveratrinUNII-AK816144R9NSC 7527EINECS 204-719-2BRN 0077630
Molecular Weight
809.420
Molecular Weight
809.9 g/mol
Molecular Formula
C41H63NO15
Molecular Formula
C41H63NO15
Molecular Formula
C41H63NO15
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.874
Quantitative Estimate Of Drug Likeness（Qed）
0.145