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
- 35775
- Core Entity Id
- 42953
- Source Entity Count
- 1
- Preferred Name
- Trillenoside c
- Name En
- Pubchem Id
- 101756007
- Smiles Canonical
- CC1COC2(C(C3C(O2)C(=O)C4=C3CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)C)O)O)O)C)CO)C(C1O)O
- Molecular Formula
- C37H54O16
- Molecular Weight
- 754.8230
- Inchikey
- MQZAFJLDPZJMKO-PSEFMIKJSA-N
- Inchi
- InChI=1S/C37H54O16/c1-13-11-49-37(33(47)25(13)41)20(10-38)24-18-6-7-19-17(23(18)28(44)31(24)53-37)5-4-15-8-16(39)9-22(36(15,19)3)51-35-32(27(43)21(40)12-48-35)52-34-30(46)29(45)26(42)14(2)50-34/h4,13-14,16-17,19-22,24-27,29-35,38-43,45-47H,5-12H2,1-3H3/t13-,14-,16+,17+,19-,20-,21-,22+,24-,25+,26-,27-,29+,30+,31+,32+,33-,34-,35-,36-,37-/m0/s1
- Isomeric Smiles
- C[C@H]1CO[C@]2([C@H]([C@H]3[C@@H](O2)C(=O)C4=C3CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)CO)[C@H]([C@@H]1O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.2331
- Num H Donors
- 9
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.1350
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Trillenoside C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Trillenoside C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Trillenoside c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trillenoside c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
吉林延龄草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JI LIN YAN LING CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Whiteflower Trillium*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
吉林延龄草JI LIN YAN LING CAOWhiteflower Trillium*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047102
Npass
NPC185424
Tcmid
21859
Pub Chem
101756007
Tcmbank
TCMBANKIN040016
Etcm Ingredient
Trillenoside C
Itcmdb Generated
ITX-INGREDIENT-C32FF5E58210
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H54O16/c1-13-11-49-37(33(47)25(13)41)20(10-38)24-18-6-7-19-17(23(18)28(44)31(24)53-37)5-4-15-8-16(39)9-22(36(15,19)3)51-35-32(27(43)21(40)12-48-35)52-34-30(46)29(45)26(42)14(2)50-34/h4,13-14,16-17,19-22,24-27,29-35,38-43,45-47H,5-12H2,1-3H3/t13-,14-,16+,17+,19-,20-,21-,22+,24-,25+,26-,27-,29+,30+,31+,32+,33-,34-,35-,36-,37-/m0/s1
Mol Wt
754.8230000000005
Mol Log P
-2.233099999999992
In Ch Ikey
MQZAFJLDPZJMKO-PSEFMIKJSA-N
Tcm Name
吉林延龄草
Tcm Name2
JI LIN YAN LING CAO
Mol2 Path
/TCM_database/2007_3d_all/21875.mol2
Reference
4403
Num Hdonors
9
Tcm Name En
Whiteflower Trillium*
Drug Likeness
0.135
Num Hacceptors
16
Isomeric Smiles
C[C@H]1CO[C@]2([C@H]([C@H]3[C@@H](O2)C(=O)C4=C3CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)CO)[C@H]([C@@H]1O)O
Canonical Smiles
CC1COC2(C(C3C(O2)C(=O)C4=C3CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)C)O)O)O)C)CO)C(C1O)O
Molecular Weight
754.340
Molecular Weight
754.8 g/mol
Molecular Formula
C37H54O16
Molecular Formula
C37H54O16
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.781
Quantitative Estimate Of Drug Likeness（Qed）
0.137