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
- 35774
- Core Entity Id
- 42952
- Source Entity Count
- 1
- Preferred Name
- Trillenoside b
- Name En
- Pubchem Id
- 101756009
- Smiles Canonical
- CC1COC2(C(C3C(O2)C(=O)C4=C3CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(CO7)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)CO)C(C1O)O
- Molecular Formula
- C42H62O20
- Molecular Weight
- 886.9380
- Inchikey
- OMJWUHJNCMOSSY-LFRSCKCPSA-N
- Inchi
- InChI=1S/C42H62O20/c1-14-11-57-42(37(54)27(14)47)21(10-43)26-19-6-7-20-18(25(19)30(50)35(26)62-42)5-4-16-8-17(44)9-24(41(16,20)3)59-40-36(61-39-33(53)31(51)28(48)15(2)58-39)34(23(46)13-56-40)60-38-32(52)29(49)22(45)12-55-38/h4,14-15,17-18,20-24,26-29,31-40,43-49,51-54H,5-13H2,1-3H3/t14-,15-,17+,18+,20-,21-,22+,23-,24+,26-,27+,28-,29-,31+,32+,33+,34-,35+,36+,37-,38-,39-,40-,41-,42-/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[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)CO)[C@H]([C@@H]1O)O
- Cas Id
- Ob Score
- Mol Logp
- -3.7698
- Num H Donors
- 11
- Num H Acceptors
- 20
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1090
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Trillenoside B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Trillenoside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Trillenoside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Trillenoside b
Role
preferred
Source
itcmdb_public
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
HBIN047101
Npass
NPC79662
Tcmid
21858
Pub Chem
101756009
Tcmbank
TCMBANKIN048409
Etcm Ingredient
Trillenoside B
Itcmdb Generated
ITX-INGREDIENT-7124BB10BA75
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C42H62O20/c1-14-11-57-42(37(54)27(14)47)21(10-43)26-19-6-7-20-18(25(19)30(50)35(26)62-42)5-4-16-8-17(44)9-24(41(16,20)3)59-40-36(61-39-33(53)31(51)28(48)15(2)58-39)34(23(46)13-56-40)60-38-32(52)29(49)22(45)12-55-38/h4,14-15,17-18,20-24,26-29,31-40,43-49,51-54H,5-13H2,1-3H3/t14-,15-,17+,18+,20-,21-,22+,23-,24+,26-,27+,28-,29-,31+,32+,33+,34-,35+,36+,37-,38-,39-,40-,41-,42-/m0/s1
Mol Wt
886.9380000000007
Mol Log P
-3.769799999999988
In Ch Ikey
OMJWUHJNCMOSSY-LFRSCKCPSA-N
Tcm Name
吉林延龄草
Tcm Name2
JI LIN YAN LING CAO
Mol2 Path
/TCM_database/2007_3d_all/21874.mol2
Reference
4403
Num Hdonors
11
Tcm Name En
Whiteflower Trillium*
Drug Likeness
0.109
Num Hacceptors
20
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[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)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)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)CO)C(C1O)O
Molecular Weight
886.380
Molecular Weight
886.9 g/mol
Molecular Formula
C42H62O20
Molecular Formula
C42H62O20
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.908
Quantitative Estimate Of Drug Likeness（Qed）
0.110