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
- 35773
- Core Entity Id
- 42951
- Source Entity Count
- 1
- Preferred Name
- Trillenoside a
- Name En
- Pubchem Id
- 102060368
- 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)OC2C(C(CO2)(CO)O)O)O)C)CO)C(C1O)O
- Molecular Formula
- C47H70O24
- Molecular Weight
- 1019.0530
- Inchikey
- DDFDNHCZISHVDX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C47H70O24/c1-16-11-65-47(39(59)29(16)53)23(10-48)28-21-6-7-22-20(27(21)32(56)36(28)71-47)5-4-18-8-19(50)9-26(45(18,22)3)67-43-38(35(25(52)13-63-43)68-41-33(57)31(55)24(51)12-62-41)70-42-34(58)37(30(54)17(2)66-42)69-44-40(60)46(61,14-49)15-64-44/h4,16-17,19-20,22-26,28-31,33-44,48-55,57-61H,5-15H2,1-3H3
- Isomeric 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)OC2C(C(CO2)(CO)O)O)O)C)CO)C(C1O)O
- Cas Id
- Ob Score
- Mol Logp
- -5.3049
- Num H Donors
- 13
- Num H Acceptors
- 24
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.0910
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Trillenoside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Trillenoside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Trillenoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Trillenoside a
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
Name
14-[3-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3',4',16-trihydroxy-7-(hydroxymethyl)-5',13-dimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2(9),18-diene-6,2'-oxane]-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
14-[3-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3',4',16-trihydroxy-7-(hydroxymethyl)-5',13-dimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2(9),18-diene-6,2'-oxane]-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
58809-09-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
58809-09-9
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
吉林延龄草JI LIN YAN LING CAOWhiteflower Trillium*14-[3-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3',4',16-trihydroxy-7-(hydroxymethyl)-5',13-dimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2(9),18-diene-6,2'-oxane]-3-one58809-09-9
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047100
Npass
NPC277994
Tcmid
21857
Pub Chem
10206036873319444
Tcmbank
TCMBANKIN047291
Etcm Ingredient
Trillenoside A
Itcmdb Generated
ITX-INGREDIENT-60E3963FFD67
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C47H70O24/c1-16-11-65-47(39(59)29(16)53)23(10-48)28-21-6-7-22-20(27(21)32(56)36(28)71-47)5-4-18-8-19(50)9-26(45(18,22)3)67-43-38(35(25(52)13-63-43)68-41-33(57)31(55)24(51)12-62-41)70-42-34(58)37(30(54)17(2)66-42)69-44-40(60)46(61,14-49)15-64-44/h4,16-17,19-20,22-26,28-31,33-44,48-55,57-61H,5-15H2,1-3H3
Mol Wt
1019.053000000001
Mol Log P
-5.304899999999987
In Ch Ikey
DDFDNHCZISHVDX-UHFFFAOYSA-N
Tcm Name
吉林延龄草
Tcm Name2
JI LIN YAN LING CAO
Mol2 Path
/TCM_database/2007_3d_all/21873.mol2
Reference
4403
Num Hdonors
13
Tcm Name En
Whiteflower Trillium*
Drug Likeness
0.091
Num Hacceptors
24
Isomeric 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)OC2C(C(CO2)(CO)O)O)O)C)CO)C(C1O)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)OC2C(C(CO2)(CO)O)O)O)C)CO)C(C1O)O
Herb Alias Names
58809-09-914-[3-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3',4',16-trihydroxy-7-(hydroxymethyl)-5',13-dimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2(9),18-diene-6,2'-oxane]-3-one
Molecular Weight
1018.430
Molecular Weight
1019 g/mol
Molecular Formula
C47H70O24
Molecular Formula
C47H70O24
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.746
Quantitative Estimate Of Drug Likeness（Qed）
0.091