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
- 37272
- Core Entity Id
- 44635
- Source Entity Count
- 1
- Preferred Name
- Zizyvoside ii
- Name En
- Pubchem Id
- 11968327
- Smiles Canonical
- CC1=CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)(C)C
- Molecular Formula
- C31H50O18
- Molecular Weight
- 710.7230
- Inchikey
- MNDOMGYJMYEKQR-CJPKRSDDSA-N
- Inchi
- InChI=1S/C31H50O18/c1-12-7-14(35)8-30(3,4)31(12,43)6-5-13(2)44-29-26(49-28-24(42)22(40)19(37)16(10-33)46-28)25(20(38)17(11-34)47-29)48-27-23(41)21(39)18(36)15(9-32)45-27/h5-7,13,15-29,32-34,36-43H,8-11H2,1-4H3/b6-5+/t13-,15+,16+,17+,18+,19+,20+,21-,22-,23+,24+,25+,26+,27-,28-,29-,31?/m0/s1
- Isomeric Smiles
- CC1=CC(=O)CC(C1(/C=C/[C@H](C)O[C@@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)(C)C
- Cas Id
- 81425-29-8
- Ob Score
- 17.9370
- Mol Logp
- -4.9276
- Num H Donors
- 11
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.0900
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Zizyvoside Ii
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Zizyvoside Ii
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Zizyvoside ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Zizyvoside ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
zizyvoside II
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
zizyvoside II
Role
preferred
Source
TCMBank
Preferred
Yes
Name
zizyvoside ii
Role
alias
Source
TCMBank
Preferred
No
Cross References
Trusted external identifiers retained for this final record.
Cas
81425-29-8
Herb
HBIN049031
Npass
NPC184407
Tcmid
23004
Tcmsp
MOL012965
Sym Map
SMIT13677
Pub Chem
11968327
Tcmbank
TCMBANKIN045124
Etcm Ingredient
zizyvoside II
Itcmdb Generated
ITX-INGREDIENT-4CFAB4DD7B3E
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C31H50O18/c1-12-7-14(35)8-30(3,4)31(12,43)6-5-13(2)44-29-26(49-28-24(42)22(40)19(37)16(10-33)46-28)25(20(38)17(11-34)47-29)48-27-23(41)21(39)18(36)15(9-32)45-27/h5-7,13,15-29,32-34,36-43H,8-11H2,1-4H3/b6-5+/t13-,15+,16+,17+,18+,19+,20+,21-,22-,23+,24+,25+,26+,27-,28-,29-,31?/m0/s1
Mol Wt
710.7230000000005
Cas Id
81425-29-8
Smiles
CC1=CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)(C)C
Mol Log P
-4.927599999999984
Version
v1,v2
In Ch Ikey
MNDOMGYJMYEKQR-CJPKRSDDSA-N
Ob Score
17.93717.9374209417.937421
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/23020.mol2
Reference
2
Num Hdonors
11
Drug Likeness
0.09
Num Hacceptors
18
Isomeric Smiles
CC1=CC(=O)CC(C1(/C=C/[C@H](C)O[C@@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)(C)C
Molecule Weight
710.81
Canonical Smiles
CC1=CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)(C)C
Molecular Weight
710.300
Molecular Weight
710.72
Molecular Formula
C31H50O18
Molecular Formula
C31H50O18
Molecular Formula
C31H50O18
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.005
Quantitative Estimate Of Drug Likeness（Qed）
0.090