Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30801
- Core Entity Id
- 37418
- Source Entity Count
- 1
- Preferred Name
- Protoveratrine a
- Name En
- Pubchem Id
- 8931
- Smiles Canonical
- CCC(C)C(=O)OC1C(C2C(CN3CC(CCC3C2(C)O)C)C4C1(C5C(C(C6C7(C5(C4)OC6(C(CC7)OC(=O)C(C)(CC)O)O)C)OC(=O)C)OC(=O)C)O)O
- Molecular Formula
- C41H63NO14
- Molecular Weight
- 793.9480
- Inchikey
- HYTGGNIMZXFORS-MGYKWWNKSA-N
- Inchi
- InChI=1S/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3/t19-,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)(CC)O)O)C)OC(=O)C)OC(=O)C)O)O
- Cas Id
- 143-57-7
- Ob Score
- 82.3510
- Mol Logp
- 1.6072
- Num H Donors
- 5
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Protoveratrine A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Protoveratrine A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Protoveratrine A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Protoveratrine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Protoveratrine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
143-57-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
143-57-7
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-23865
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC23865
Role
alias
Source
HERB_v2
Preferred
No
Name
Protalba
Role
alias
Source
HERB_v2
Preferred
No
Name
Protalba
Role
alias
Source
itcmdb_public
Preferred
No
Name
Protofecaterine A
Role
alias
Source
HERB_v2
Preferred
No
Name
Protofecaterine A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Protoveratrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Protoveratrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Protoveratrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Protoveratrine
Role
alias
Source
HERB_v2
Preferred
No
Name
Puroverine
Role
alias
Source
HERB_v2
Preferred
No
Name
Puroverine
Role
alias
Source
itcmdb_public
Preferred
No
Name
XP343X1HJU
Role
alias
Source
HERB_v2
Preferred
No
Name
XP343X1HJU
Role
alias
Source
itcmdb_public
Preferred
No
Name
protoveratrine a
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
143-57-7NSC-23865NSC23865ProtalbaProtofecaterine AProtoveratrinProtoveratrinePuroverineXP343X1HJU
Cross References
Trusted external identifiers retained for this final record.
Cas
143-57-7
Herb
HBIN040954
Npass
NPC309249
Tcmid
17981
Tcmsp
MOL003423
Sym Map
SMIT05496SMIT17348
Tcm Id
152123509
Pub Chem
8931
Tcmbank
TCMBANKIN035442
Etcm Ingredient
Protoveratrine A
Itcmdb Generated
ITX-INGREDIENT-9B477819E8C0
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3/t19-,20+,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37-,38+,39+,40-,41+/m0/s1
Mol Wt
793.9480000000003
Cas Id
143-57-7
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)(CC)O)O)C)OC(=O)C)OC(=O)C)O)O
Mol Log P
1.607200000000003
Version
v1,v2
In Ch Ikey
HYTGGNIMZXFORS-MGYKWWNKSA-N
Ob Score
82.35182.351212982.351213
Suppress
1
Num Hdonors
5
Drug Likeness
0.174
Num Hacceptors
15
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)(CC)O)O)C)OC(=O)C)OC(=O)C)O)O
Molecule Weight
794.05
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)(CC)O)O)C)OC(=O)C)OC(=O)C)O)O
Herb Alias Names
ProtoveratrinProtalbaProtoveratrineProtofecaterine APuroverine143-57-7NSC23865NSC-23865XP343X1HJU
Molecular Weight
793.420
Molecular Weight
793.94
Molecular Formula
C41H63NO14
Molecular Formula
C41H63NO14
Molecular Formula
C41H63NO14
Num Rotatable Bonds
8
Link Ingredient Id
5496.0
Fda Maximum Daily Dose (Fdamdd)
0.909
Quantitative Estimate Of Drug Likeness（Qed）
0.174