Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34229
- Core Entity Id
- 41242
- Source Entity Count
- 1
- Preferred Name
- Surgatoxin
- Name En
- Pubchem Id
- 318340
- Smiles Canonical
- CC1(C(=O)N2C3C(=NCC2(C(C14C5=C(C=C(C=C5)Br)NC4=O)C(=O)OC6C(C(C(C(C6O)O)O)O)O)O)NC(=O)NC3=O)O
- Molecular Formula
- C25H26BrN5O13
- Molecular Weight
- 684.4090
- Inchikey
- UVZLBJYVHGTOFH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C25H26BrN5O13/c1-23(42)21(40)31-9-17(29-22(41)30-18(9)37)27-5-24(31,43)16(25(23)7-3-2-6(26)4-8(7)28-20(25)39)19(38)44-15-13(35)11(33)10(32)12(34)14(15)36/h2-4,9-16,32-36,42-43H,5H2,1H3,(H,28,39)(H2,27,29,30,37,41)
- Isomeric Smiles
- CC1(C(=O)N2C3C(=NCC2(C(C14C5=C(C=C(C=C5)Br)NC4=O)C(=O)OC6C(C(C(C(C6O)O)O)O)O)O)NC(=O)NC3=O)O
- Cas Id
- Ob Score
- Mol Logp
- -5.1130
- Num H Donors
- 10
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.1310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Surgatoxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Surgatoxin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Surgatoxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Babylonia lutosa
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
NSC254240
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC254240
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Babylonia lutosaNSC254240
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045157
Tcmid
31945
Pub Chem
318340
Tcmbank
TCMBANKIN048923
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H26BrN5O13/c1-23(42)21(40)31-9-17(29-22(41)30-18(9)37)27-5-24(31,43)16(25(23)7-3-2-6(26)4-8(7)28-20(25)39)19(38)44-15-13(35)11(33)10(32)12(34)14(15)36/h2-4,9-16,32-36,42-43H,5H2,1H3,(H,28,39)(H2,27,29,30,37,41)
Mol Wt
684.4090000000004
Mol Log P
-5.112999999999994
In Ch Ikey
UVZLBJYVHGTOFH-UHFFFAOYSA-N
Tcm Name2
Babylonia lutosa
Reference
658
Num Hdonors
10
Drug Likeness
0.131
Num Hacceptors
14
Isomeric Smiles
CC1(C(=O)N2C3C(=NCC2(C(C14C5=C(C=C(C=C5)Br)NC4=O)C(=O)OC6C(C(C(C(C6O)O)O)O)O)O)NC(=O)NC3=O)O
Canonical Smiles
CC1(C(=O)N2C3C(=NCC2(C(C14C5=C(C=C(C=C5)Br)NC4=O)C(=O)OC6C(C(C(C(C6O)O)O)O)O)O)NC(=O)NC3=O)O
Herb Alias Names
NSC254240
Molecular Formula
C25H26BrN5O13
Num Rotatable Bonds
2