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
- 24630
- Core Entity Id
- 30568
- Source Entity Count
- 1
- Preferred Name
- Lililancifoloside a
- Name En
- Pubchem Id
- 24893696
- Smiles Canonical
- CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(CO8)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1
- Molecular Formula
- C44H70O16
- Molecular Weight
- 855.0280
- Inchikey
- HSOMTBUZSIVDQK-PGDLNZRLSA-N
- Inchi
- InChI=1S/C44H70O16/c1-19-8-13-44(54-17-19)20(2)30-28(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)56-41-38(59-40-35(51)33(49)31(47)21(3)55-40)36(52)37(29(16-45)57-41)58-39-34(50)32(48)27(46)18-53-39/h6,19-21,23-41,45-52H,7-18H2,1-5H3/t19-,20?,21+,23+,24?,25?,26?,27-,28?,29-,30?,31-,32+,33-,34-,35-,36+,37-,38-,39+,40+,41-,42+,43+,44?/m1/s1
- Isomeric Smiles
- C[C@@H]1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@@H]([C@@H](O9)C)O)O)O)C)C)C)OC1
- Cas Id
- Ob Score
- Mol Logp
- 0.8532
- Num H Donors
- 8
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1660
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lililancifoloside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lililancifoloside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Lililancifoloside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lililancifoloside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
卷丹
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JUAN DAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tiger Lily
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
卷丹JUAN DANTiger Lily
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033225
Npass
NPC23991
Tcmid
12827
Pub Chem
24893696
Tcmbank
TCMBANKIN042285
Etcm Ingredient
Lililancifoloside A
Itcmdb Generated
ITX-INGREDIENT-A294780E9F01
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C44H70O16/c1-19-8-13-44(54-17-19)20(2)30-28(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)56-41-38(59-40-35(51)33(49)31(47)21(3)55-40)36(52)37(29(16-45)57-41)58-39-34(50)32(48)27(46)18-53-39/h6,19-21,23-41,45-52H,7-18H2,1-5H3/t19-,20?,21+,23+,24?,25?,26?,27-,28?,29-,30?,31-,32+,33-,34-,35-,36+,37-,38-,39+,40+,41-,42+,43+,44?/m1/s1
Mol Wt
855.0280000000006
Mol Log P
0.8532000000000057
In Ch Ikey
HSOMTBUZSIVDQK-PGDLNZRLSA-N
Tcm Name
卷丹
Tcm Name2
JUAN DAN
Mol2 Path
/TCM_database/2007_3d_all/12833.mol2
Reference
2243
Num Hdonors
8
Tcm Name En
Tiger Lily
Drug Likeness
0.166
Num Hacceptors
16
Isomeric Smiles
C[C@@H]1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@@H]([C@@H](O9)C)O)O)O)C)C)C)OC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(CO8)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1
Molecular Weight
854.470
Molecular Formula
C44H70O16
Molecular Formula
C44H70O16
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.132
Quantitative Estimate Of Drug Likeness（Qed）
0.166