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
- 20603
- Core Entity Id
- 26082
- Source Entity Count
- 1
- Preferred Name
- Gnidicin-20-palmitate
- Name En
- Pubchem Id
- 101720401
- Smiles Canonical
- CCCCCCCCCCCCCCCC(=O)OCC12C(O1)C3C4C5(C(C(C3(C6CC(C(=O)C6(C2O)O)C)OC(O4)(O5)C7=CC=CC=C7)C)OC(=O)C=CC8=CC=CC=C8)C(=C)C
- Molecular Formula
- C52H68O11
- Molecular Weight
- 869.1050
- Inchikey
- MHUWSVSKDKBGTO-BZXKBXOESA-N
- Inchi
- InChI=1S/C52H68O11/c1-6-7-8-9-10-11-12-13-14-15-16-17-24-29-40(53)58-33-48-45(60-48)42-46-50(34(2)3)44(59-41(54)31-30-37-25-20-18-21-26-37)36(5)51(42,39-32-35(4)43(55)49(39,57)47(48)56)63-52(61-46,62-50)38-27-22-19-23-28-38/h18-23,25-28,30-31,35-36,39,42,44-47,56-57H,2,6-17,24,29,32-33H2,1,3-5H3/b31-30+/t35-,36+,39+,42-,44+,45-,46+,47+,48-,49+,50-,51-,52+/m0/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([C@@H]6C[C@@H](C(=O)[C@]6([C@@H]2O)O)C)O[C@](O4)(O5)C7=CC=CC=C7)C)OC(=O)/C=C/C8=CC=CC=C8)C(=C)C
- Cas Id
- Ob Score
- Mol Logp
- 8.6801
- Num H Donors
- 2
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 21
- Drug Likeness
- 0.0410
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gnidicin-20-palmitate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gnidicin-20-palmitate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gnidicin-20-palmitate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
油瑞香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YOU RUI XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Oily Daphne*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
油瑞香YOU RUI XIANGOily Daphne*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028255
Tcmid
8898
Pub Chem
101720401
Tcmbank
TCMBANKIN050041
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C52H68O11/c1-6-7-8-9-10-11-12-13-14-15-16-17-24-29-40(53)58-33-48-45(60-48)42-46-50(34(2)3)44(59-41(54)31-30-37-25-20-18-21-26-37)36(5)51(42,39-32-35(4)43(55)49(39,57)47(48)56)63-52(61-46,62-50)38-27-22-19-23-28-38/h18-23,25-28,30-31,35-36,39,42,44-47,56-57H,2,6-17,24,29,32-33H2,1,3-5H3/b31-30+/t35-,36+,39+,42-,44+,45-,46+,47+,48-,49+,50-,51-,52+/m0/s1
Mol Wt
869.1050000000001
Mol Log P
8.680100000000008
In Ch Ikey
MHUWSVSKDKBGTO-BZXKBXOESA-N
Tcm Name
油瑞香
Tcm Name2
YOU RUI XIANG
Mol2 Path
/TCM_database/2007_3d_all/08899.mol2
Reference
2410
Num Hdonors
2
Tcm Name En
Oily Daphne*
Drug Likeness
0.041
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([C@@H]6C[C@@H](C(=O)[C@]6([C@@H]2O)O)C)O[C@](O4)(O5)C7=CC=CC=C7)C)OC(=O)/C=C/C8=CC=CC=C8)C(=C)C
Canonical Smiles
CCCCCCCCCCCCCCCC(=O)OCC12C(O1)C3C4C5(C(C(C3(C6CC(C(=O)C6(C2O)O)C)OC(O4)(O5)C7=CC=CC=C7)C)OC(=O)C=CC8=CC=CC=C8)C(=C)C
Molecular Weight
869.1 g/mol
Molecular Formula
C52H68O11
Num Rotatable Bonds
21