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
- 34301
- Core Entity Id
- 41321
- Source Entity Count
- 1
- Preferred Name
- Symplocososide f
- Name En
- Pubchem Id
- 21574251
- Smiles Canonical
- CCCCOC(=O)C1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(C(C(C6(C5CC(CC6OC(=O)C=C(C)CCC=C(C)C)(C)C)CO)O)O)C)C)C)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(O8)CO)O)O
- Molecular Formula
- C61H98O21
- Molecular Weight
- 1167.4340
- Inchikey
- KEDJBUGHODJQAX-DNTIVQIWSA-N
- Inchi
- InChI=1S/C61H98O21/c1-12-13-23-75-52(74)49-47(80-53-44(69)42(67)35(28-63)77-53)46(71)48(81-54-45(70)43(68)41(66)34(27-62)76-54)55(82-49)79-38-20-21-58(9)36(57(38,7)8)19-22-59(10)37(58)18-17-32-33-25-56(5,6)26-39(61(33,29-64)51(73)50(72)60(32,59)11)78-40(65)24-31(4)16-14-15-30(2)3/h15,17,24,33-39,41-51,53-55,62-64,66-73H,12-14,16,18-23,25-29H2,1-11H3/b31-24-/t33-,34+,35-,36-,37+,38-,39-,41+,42-,43-,44+,45+,46-,47-,48+,49-,50-,51+,53-,54-,55+,58-,59+,60-,61+/m0/s1
- Isomeric Smiles
- CCCCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4([C@H]([C@H]([C@@]6([C@H]5CC(C[C@@H]6OC(=O)/C=C(/C)\CCC=C(C)C)(C)C)CO)O)O)C)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.7600
- Num H Donors
- 11
- Num H Acceptors
- 21
- Num Rotatable Bonds
- 18
- Drug Likeness
- 0.0310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Symplocososide F
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Symplocososide f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Symplocososide f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
华山矾
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUA SHAN FAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Sweetleaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
819855-89-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
819855-89-5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL508356
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL508356
Role
alias
Source
HERB_v2
Preferred
No
Name
Symplocososide Sc4
Role
alias
Source
HERB_v2
Preferred
No
Name
Symplocososide Sc4
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
华山矾HUA SHAN FANChinese Sweetleaf819855-89-5CHEMBL508356Symplocososide Sc4
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045237
Npass
NPC301639
Tcmid
20529
Pub Chem
21574251
Tcmbank
TCMBANKIN045808
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C61H98O21/c1-12-13-23-75-52(74)49-47(80-53-44(69)42(67)35(28-63)77-53)46(71)48(81-54-45(70)43(68)41(66)34(27-62)76-54)55(82-49)79-38-20-21-58(9)36(57(38,7)8)19-22-59(10)37(58)18-17-32-33-25-56(5,6)26-39(61(33,29-64)51(73)50(72)60(32,59)11)78-40(65)24-31(4)16-14-15-30(2)3/h15,17,24,33-39,41-51,53-55,62-64,66-73H,12-14,16,18-23,25-29H2,1-11H3/b31-24-/t33-,34+,35-,36-,37+,38-,39-,41+,42-,43-,44+,45+,46-,47-,48+,49-,50-,51+,53-,54-,55+,58-,59+,60-,61+/m0/s1
Mol Wt
1167.434000000001
Mol Log P
2.760000000000012
In Ch Ikey
KEDJBUGHODJQAX-DNTIVQIWSA-N
Tcm Name
华山矾
Tcm Name2
HUA SHAN FAN
Mol2 Path
/TCM_database/2007_3d_all/20545.mol2
Reference
4785
Num Hdonors
11
Tcm Name En
Chinese Sweetleaf
Drug Likeness
0.031
Num Hacceptors
21
Isomeric Smiles
CCCCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4([C@H]([C@H]([C@@]6([C@H]5CC(C[C@@H]6OC(=O)/C=C(/C)\CCC=C(C)C)(C)C)CO)O)O)C)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O
Canonical Smiles
CCCCOC(=O)C1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(C(C(C6(C5CC(CC6OC(=O)C=C(C)CCC=C(C)C)(C)C)CO)O)O)C)C)C)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(O8)CO)O)O
Herb Alias Names
Symplocososide Sc4CHEMBL508356819855-89-5
Molecular Formula
C61H98O21
Num Rotatable Bonds
18