Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5389
- Core Entity Id
- 9179
- Source Entity Count
- 1
- Preferred Name
- 3'-sinapoyl-6-feruloylsucrose
- Name En
- Pubchem Id
- 11115260
- Smiles Canonical
- COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(OC2(CO)OC3C(C(C(C(O3)COC(=O)C=CC4=CC(=C(C=C4)O)OC)O)O)O)CO)O
- Molecular Formula
- C33H40O18
- Molecular Weight
- 724.6650
- Inchikey
- WERMVJDMIWCEOV-PIEWPOMKSA-N
- Inchi
- InChI=1S/C33H40O18/c1-44-19-10-16(4-7-18(19)36)5-8-24(37)47-14-23-27(40)29(42)30(43)32(48-23)51-33(15-35)31(28(41)22(13-34)50-33)49-25(38)9-6-17-11-20(45-2)26(39)21(12-17)46-3/h4-12,22-23,27-32,34-36,39-43H,13-15H2,1-3H3/b8-5+,9-6+/t22-,23-,27-,28-,29+,30-,31+,32-,33+/m1/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O)O)O)CO)O
- Cas Id
- Ob Score
- Mol Logp
- -1.4300
- Num H Donors
- 8
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.0820
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3'-Sinapoyl-6-feruloylsucrose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3'-sinapoyl-6-feruloylsucrose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3'-sinapoyl-6-feruloylsucrose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3'-sinapoyl-6-feruloylsucrose
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009722
Tcmid
19903
Pub Chem
11115260
Tcmbank
TCMBANKIN049415
Etcm Ingredient
3'-Sinapoyl-6-feruloylsucrose
Itcmdb Generated
ITX-INGREDIENT-C011ABD5CA85
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C33H40O18/c1-44-19-10-16(4-7-18(19)36)5-8-24(37)47-14-23-27(40)29(42)30(43)32(48-23)51-33(15-35)31(28(41)22(13-34)50-33)49-25(38)9-6-17-11-20(45-2)26(39)21(12-17)46-3/h4-12,22-23,27-32,34-36,39-43H,13-15H2,1-3H3/b8-5+,9-6+/t22-,23-,27-,28-,29+,30-,31+,32-,33+/m1/s1
Mol Wt
724.6650000000005
Smiles
COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(OC2(CO)OC3C(C(C(C(O3)COC(=O)C=CC4=CC(=C(C=C4)O)OC)O)O)O)CO)O
Mol Log P
-1.429999999999998
In Ch Ikey
WERMVJDMIWCEOV-PIEWPOMKSA-N
Mol2 Path
/TCM_database/2007_3d_all/19919.mol2
Reference
3073
Num Hdonors
8
Drug Likeness
0.082
Num Hacceptors
18
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O)O)O)CO)O
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(OC2(CO)OC3C(C(C(C(O3)COC(=O)C=CC4=CC(=C(C=C4)O)OC)O)O)O)CO)O
Molecular Weight
724.220
Molecular Formula
C33H40O18
Molecular Formula
C33H40O18
Molecular Formula
C33H40O18
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.018
Quantitative Estimate Of Drug Likeness（Qed）
0.082