Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36061
- Core Entity Id
- 43272
- Source Entity Count
- 1
- Preferred Name
- Typhonoside a
- Name En
- Typhonoside A
- Pubchem Id
- 11343322
- Smiles Canonical
- CCCCCCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCC=CCCCCCCCCC)O)O
- Molecular Formula
- C46H87NO9
- Molecular Weight
- 798.2000
- Inchikey
- AARQIJVWMWVDNS-DSFCUWQCSA-N
- Inchi
- InChI=1S/C46H87NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-40(50)45(54)47-38(37-55-46-44(53)43(52)42(51)41(36-48)56-46)39(49)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h24,26,32,34,38-44,46,48-53H,3-23,25,27-31,33,35-37H2,1-2H3,(H,47,54)/b26-24+,34-32+/t38-,39+,40+,41+,42+,43-,44+,46+/m0/s1
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CC/C=C/CCCCCCCCC)O)O
- Cas Id
- Ob Score
- Mol Logp
- 8.4746
- Num H Donors
- 7
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 38
- Drug Likeness
- 0.0240
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Typhonoside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Typhonoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Typhonoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL4208952
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4208952
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL4208952
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047431HBIN047433
Npass
NPC20819
Tcmid
3536335365
Pub Chem
11343322
Tcmbank
TCMBANKIN061114
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C46H87NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-40(50)45(54)47-38(37-55-46-44(53)43(52)42(51)41(36-48)56-46)39(49)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h24,26,32,34,38-44,46,48-53H,3-23,25,27-31,33,35-37H2,1-2H3,(H,47,54)/b26-24+,34-32+/t38-,39+,40+,41+,42+,43-,44+,46+/m0/s1
Mol Wt
798.1999999999997
Smiles
CCCCCCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCC=CCCCCCCCCC)O)O
Mol Log P
8.474600000000008
In Ch Ikey
AARQIJVWMWVDNS-DSFCUWQCSA-N
Num Hdonors
7
Drug Likeness
0.024
Num Hacceptors
9
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CC/C=C/CCCCCCCCC)O)O
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCC=CCCCCCCCCC)O)O
Herb Alias Names
CHEMBL4208952
Molecular Formula
C46H87NO9
Molecular Formula
C46H87NO9
Num Rotatable Bonds
38