Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14421
- Core Entity Id
- 19196
- Source Entity Count
- 1
- Preferred Name
- Ciliatoside a
- Name En
- Pubchem Id
- 10462924
- Smiles Canonical
- COC1=C(C=C2C(=C1)C(=C3C(=C2OC4C(C(CO4)(COC5C(C(C(CO5)O)O)O)O)OC6C(C(C(CO6)O)O)O)COC3=O)C7=CC8=C(C=C7)OCO8)OC
- Molecular Formula
- C36H40O19
- Molecular Weight
- 776.6970
- Inchikey
- WTNBRCRYRLAZFO-DSUIHCPPSA-N
- Inchi
- InChI=1S/C36H40O19/c1-45-21-6-15-16(7-22(21)46-2)30(17-8-47-32(43)25(17)24(15)14-3-4-20-23(5-14)53-13-52-20)54-35-31(55-34-29(42)27(40)19(38)10-49-34)36(44,12-51-35)11-50-33-28(41)26(39)18(37)9-48-33/h3-7,18-19,26-29,31,33-35,37-42,44H,8-13H2,1-2H3/t18-,19+,26+,27+,28-,29-,31+,33+,34+,35+,36-/m1/s1
- Isomeric Smiles
- COC1=C(C=C2C(=C1)C(=C3C(=C2O[C@H]4[C@@H]([C@](CO4)(CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)COC3=O)C7=CC8=C(C=C7)OCO8)OC
- Cas Id
- Ob Score
- Mol Logp
- -1.3309
- Num H Donors
- 7
- Num H Acceptors
- 19
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1180
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ciliatoside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ciliatoside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ciliatoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ciliatoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
爵床
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JUE CHUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Creeping Rostellularia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
303084-57-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
303084-57-3
Role
alias
Source
HERB_v2
Preferred
No
Name
9-(1,3-Benzodioxol-5-yl)-4-[(2S,3R,4R)-4-hydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxolan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
9-(1,3-benzodioxol-5-yl)-4-((2S,3R,4R)-4-hydroxy-3-((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxy-4-(((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxymethyl)oxolan-2-yl)oxy-6,7-dimethoxy-3H-benzo(f)(2)benzofuran-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL497767
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL497767
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL24578840
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL24578840
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
爵床JUE CHUANGCreeping Rostellularia303084-57-39-(1,3-Benzodioxol-5-yl)-4-[(2S,3R,4R)-4-hydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxolan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one9-(1,3-benzodioxol-5-yl)-4-((2S,3R,4R)-4-hydroxy-3-((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxy-4-(((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxymethyl)oxolan-2-yl)oxy-6,7-dimethoxy-3H-benzo(f)(2)benzofuran-1-oneCHEMBL497767SCHEMBL24578840
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020536
Npass
NPC167045
Tcmid
3638
Pub Chem
1046292444559771
Tcmbank
TCMBANKIN039692
Etcm Ingredient
Ciliatoside A
Itcmdb Generated
ITX-INGREDIENT-C9DD9F2C9DAD
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H40O19/c1-45-21-6-15-16(7-22(21)46-2)30(17-8-47-32(43)25(17)24(15)14-3-4-20-23(5-14)53-13-52-20)54-35-31(55-34-29(42)27(40)19(38)10-49-34)36(44,12-51-35)11-50-33-28(41)26(39)18(37)9-48-33/h3-7,18-19,26-29,31,33-35,37-42,44H,8-13H2,1-2H3/t18-,19+,26+,27+,28-,29-,31+,33+,34+,35+,36-/m1/s1
Mol Wt
776.6970000000001
Mol Log P
-1.330899999999997
In Ch Ikey
WTNBRCRYRLAZFO-DSUIHCPPSA-N
Tcm Name
爵床
Tcm Name2
JUE CHUANG
Mol2 Path
/TCM_database/2007_3d_all/03638.mol2
Reference
4612
Num Hdonors
7
Tcm Name En
Creeping Rostellularia
Drug Likeness
0.118
Num Hacceptors
19
Isomeric Smiles
COC1=C(C=C2C(=C1)C(=C3C(=C2O[C@H]4[C@@H]([C@](CO4)(CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)COC3=O)C7=CC8=C(C=C7)OCO8)OC
Canonical Smiles
COC1=C(C=C2C(=C1)C(=C3C(=C2OC4C(C(CO4)(COC5C(C(C(CO5)O)O)O)O)OC6C(C(C(CO6)O)O)O)COC3=O)C7=CC8=C(C=C7)OCO8)OC
Herb Alias Names
9-(1,3-Benzodioxol-5-yl)-4-[(2S,3R,4R)-4-hydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxolan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one9-(1,3-benzodioxol-5-yl)-4-((2S,3R,4R)-4-hydroxy-3-((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxy-4-(((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxymethyl)oxolan-2-yl)oxy-6,7-dimethoxy-3H-benzo(f)(2)benzofuran-1-oneCHEMBL497767SCHEMBL24578840303084-57-3
Molecular Weight
776.220
Molecular Weight
776.7 g/mol
Molecular Formula
C36H40O19
Molecular Formula
C36H40O19
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.023
Quantitative Estimate Of Drug Likeness（Qed）
0.118