Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20606
- Core Entity Id
- 26085
- Source Entity Count
- 1
- Preferred Name
- Gnidilatidin-20-palmitate
- Name En
- Pubchem Id
- 5358536
- Smiles Canonical
- CCCCCCCCCCCCCCCC(=O)OCC12C(O1)C3C4C5(C(C(C3(C6C=C(C(=O)C6(C2O)O)C)OC(O4)(O5)C=CC=CCCCCC)C)OC(=O)C7=CC=CC=C7)C(=C)C
- Molecular Formula
- C53H74O11
- Molecular Weight
- 887.1640
- Inchikey
- RVYDSMXGZPSDMF-ZKMIAEEZSA-N
- Inchi
- InChI=1S/C53H74O11/c1-7-9-11-13-15-16-17-18-19-20-21-23-28-32-41(54)59-35-49-45(61-49)42-46-52(36(3)4)44(60-47(56)39-30-26-25-27-31-39)38(6)53(42,40-34-37(5)43(55)51(40,58)48(49)57)64-50(62-46,63-52)33-29-24-22-14-12-10-8-2/h22,24-27,29-31,33-34,38,40,42,44-46,48,57-58H,3,7-21,23,28,32,35H2,1-2,4-6H3/b24-22+,33-29+/t38-,40?,42+,44-,45+,46-,48-,49+,50-,51-,52+,53+/m1/s1
- Isomeric Smiles
- CCCCCCCCCCCCCCCC(=O)OC[C@@]12[C@@H](O1)[C@H]3[C@@H]4[C@@]5([C@@H]([C@H]([C@@]3(C6C=C(C(=O)[C@]6([C@@H]2O)O)C)O[C@](O4)(O5)/C=C/C=C/CCCCC)C)OC(=O)C7=CC=CC=C7)C(=C)C
- Cas Id
- Ob Score
- Mol Logp
- 9.7366
- Num H Donors
- 2
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 25
- Drug Likeness
- 0.0320
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gnidilatidin-20-palmitate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gnidilatidin-20-palmitate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gnidilatidin-20-palmitate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
60195-68-8
Role
alias
Source
HERB_v2
Preferred
No
Name
60195-68-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00418409
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00418409
Role
alias
Source
itcmdb_public
Preferred
No
Name
GNIDIA B644130K213 ORIGIN
Role
alias
Source
HERB_v2
Preferred
No
Name
GNIDIA B644130K213 ORIGIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gnidilatidin 20-palmitate
Role
alias
Source
HERB_v2
Preferred
No
Name
Gnidilatidin 20-palmitate
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-261426
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC261426
Role
alias
Source
HERB_v2
Preferred
No
Name
gnidilatidin 20-palmitate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
60195-68-8DTXSID00418409GNIDIA B644130K213 ORIGINGnidilatidin 20-palmitateNSC-261426NSC261426
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028258
Npass
NPC216458
Tcmid
8900
Tcm Id
22794227953925
Pub Chem
5358536
Tcmbank
TCMBANKIN006010
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C53H74O11/c1-7-9-11-13-15-16-17-18-19-20-21-23-28-32-41(54)59-35-49-45(61-49)42-46-52(36(3)4)44(60-47(56)39-30-26-25-27-31-39)38(6)53(42,40-34-37(5)43(55)51(40,58)48(49)57)64-50(62-46,63-52)33-29-24-22-14-12-10-8-2/h22,24-27,29-31,33-34,38,40,42,44-46,48,57-58H,3,7-21,23,28,32,35H2,1-2,4-6H3/b24-22+,33-29+/t38-,40?,42+,44-,45+,46-,48-,49+,50-,51-,52+,53+/m1/s1
Mol Wt
887.1639999999998
Smiles
CCCCCCCCCCCCCCCC(=O)OCC12C(O1)C3C4C5(C(C(C3(C6C=C(C(=O)C6(C2O)O)C)OC(O4)(O5)C=CC=CCCCCC)C)OC(=O)C7=CC=CC=C7)C(=C)C
Mol Log P
9.736600000000001
In Ch Ikey
RVYDSMXGZPSDMF-ZKMIAEEZSA-N
Num Hdonors
2
Drug Likeness
0.032
Num Hacceptors
11
Isomeric Smiles
CCCCCCCCCCCCCCCC(=O)OC[C@@]12[C@@H](O1)[C@H]3[C@@H]4[C@@]5([C@@H]([C@H]([C@@]3(C6C=C(C(=O)[C@]6([C@@H]2O)O)C)O[C@](O4)(O5)/C=C/C=C/CCCCC)C)OC(=O)C7=CC=CC=C7)C(=C)C
Canonical Smiles
CCCCCCCCCCCCCCCC(=O)OCC12C(O1)C3C4C5(C(C(C3(C6C=C(C(=O)C6(C2O)O)C)OC(O4)(O5)C=CC=CCCCCC)C)OC(=O)C7=CC=CC=C7)C(=C)C
Herb Alias Names
Gnidilatidin 20-palmitate60195-68-8DTXSID00418409NSC261426GNIDIA B644130K213 ORIGINNSC-261426
Molecular Weight
887.1 g/mol
Molecular Formula
C53H74O11
Molecular Formula
C53H74O11
Num Rotatable Bonds
25