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
- 16000
- Core Entity Id
- 20952
- Source Entity Count
- 1
- Preferred Name
- Cynapanoside b
- Name En
- Pubchem Id
- 121225707
- Smiles Canonical
- CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3OC)OC4CCC5(C6CCC7=COC8(C7C(C(=O)O8)OC(=O)C6C(C=C5C4)O)C)C)C)C)OC)O
- Molecular Formula
- C41H60O16
- Molecular Weight
- 808.9150
- Inchikey
- YJPCNVBYONYHPR-BXJACIRRSA-N
- Inchi
- InChI=1S/C41H60O16/c1-18-34(44)27(47-6)15-31(50-18)54-35-19(2)51-29(14-26(35)43)55-36-20(3)52-30(16-28(36)48-7)53-23-10-11-40(4)22(12-23)13-25(42)32-24(40)9-8-21-17-49-41(5)33(21)37(39(46)57-41)56-38(32)45/h13,17-20,23-37,42-44H,8-12,14-16H2,1-7H3/t18-,19-,20-,23+,24?,25+,26+,27-,28-,29+,30+,31-,32?,33-,34-,35-,36-,37+,40+,41+/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H]([C@@H](C[C@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@H]3OC)O[C@H]4CC[C@@]5(C6CCC7=CO[C@@]8([C@H]7[C@@H](C(=O)O8)OC(=O)C6[C@H](C=C5C4)O)C)C)C)C)OC)O
- Cas Id
- 109985-24-2
- Ob Score
- 39.0000
- Mol Logp
- 2.5309
- Num H Donors
- 3
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cynapanoside B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cynapanoside B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cynapanoside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cynapanoside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cynapanoside B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
cynapanoside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(5R,8S,12S,16S,19S,22R)-12-hydroxy-8-[(2R,4R,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-diene-14,17-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5R,8S,12S,16S,19S,22R)-12-hydroxy-8-[(2R,4R,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-diene-14,17-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
109985-24-2
Role
alias
Source
HERB_v2
Preferred
No
Name
109985-24-2
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(5R,8S,12S,16S,19S,22R)-12-hydroxy-8-[(2R,4R,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-diene-14,17-dione109985-24-2
Cross References
Trusted external identifiers retained for this final record.
Cas
109985-24-2
Herb
HBIN022453
Tcmsp
MOL005626
Sym Map
SMIT07352
Pub Chem
121225707176141
Tcmbank
TCMBANKIN017042
Etcm Ingredient
cynapanoside B
Itcmdb Generated
ITX-INGREDIENT-541A383F8BB9
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C41H60O16/c1-18-34(44)27(47-6)15-31(50-18)54-35-19(2)51-29(14-26(35)43)55-36-20(3)52-30(16-28(36)48-7)53-23-10-11-40(4)22(12-23)13-25(42)32-24(40)9-8-21-17-49-41(5)33(21)37(39(46)57-41)56-38(32)45/h13,17-20,23-37,42-44H,8-12,14-16H2,1-7H3/t18-,19-,20-,23+,24?,25+,26+,27-,28-,29+,30+,31-,32?,33-,34-,35-,36-,37+,40+,41+/m1/s1
Mol Wt
808.9150000000004
Cas Id
109985-24-2
Smiles
CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3OC)OC4CCC5(C6CCC7=COC8(C7C(C(=O)O8)OC(=O)C6C(C=C5C4)O)C)C)C)C)OC)O
Mol Log P
2.530900000000003
Version
v1,v2
In Ch Ikey
YJPCNVBYONYHPR-BXJACIRRSA-N
Ob Score
3939.00048439.0004843
Suppress
0
Num Hdonors
3
Drug Likeness
0.239
Num Hacceptors
16
Isomeric Smiles
C[C@@H]1[C@H]([C@@H](C[C@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@H]3OC)O[C@H]4CC[C@@]5(C6CCC7=CO[C@@]8([C@H]7[C@@H](C(=O)O8)OC(=O)C6[C@H](C=C5C4)O)C)C)C)C)OC)O
Molecule Weight
809.01
Canonical Smiles
CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3OC)OC4CCC5(C6CCC7=COC8(C7C(C(=O)O8)OC(=O)C6C(C=C5C4)O)C)C)C)C)OC)O
Herb Alias Names
109985-24-2(5R,8S,12S,16S,19S,22R)-12-hydroxy-8-[(2R,4R,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-diene-14,17-dione(5R,8S,12S,16S,19S,22R)-12-hydroxy-8-((2R,4R,5R,6R)-5-((2S,4S,5S,6R)-4-hydroxy-5-((2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl)oxy-5,19-dimethyl-15,18,20-trioxapentacyclo(14.5.1.04,13.05,10.019,22)docosa-1(21),10-diene-14,17-dione
Molecular Weight
808.390
Molecular Weight
808.91
Molecular Formula
C41H60O16
Molecular Formula
C41H60O16
Molecular Formula
C41H60O16
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.976
Quantitative Estimate Of Drug Likeness（Qed）
0.239