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
- 32028
- Core Entity Id
- 38788
- Source Entity Count
- 1
- Preferred Name
- Rossicaside a
- Name En
- Pubchem Id
- 13916145
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
- Molecular Formula
- C35H46O20
- Molecular Weight
- 786.7330
- Inchikey
- DPXFZCPIRZCXRV-QBIRKTHWSA-N
- Inchi
- InChI=1S/C35H46O20/c1-14-30(54-35-27(46)25(44)24(43)21(12-36)51-35)26(45)28(47)34(50-14)55-32-29(48)33(49-9-8-16-3-6-18(39)20(41)11-16)52-22(13-37)31(32)53-23(42)7-4-15-2-5-17(38)19(40)10-15/h2-7,10-11,14,21-22,24-41,43-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24+,25-,26-,27+,28+,29+,30-,31+,32+,33+,34-,35-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -3.1917
- Num H Donors
- 12
- Num H Acceptors
- 20
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.0540
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rossicaside A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Rossicaside A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Rossicaside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rossicaside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
rossicaside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL459779
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL459779
Role
alias
Source
HERB_v2
Preferred
No
Name
Rossicaside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rossicaside
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL459779Rossicaside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042442
Npass
NPC158752
Tcmid
32640
Sym Map
SMIT26544
Pub Chem
13916145
Tcmbank
TCMBANKIN009312
Itcmdb Generated
ITX-INGREDIENT-9E6995DC61C9
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C35H46O20/c1-14-30(54-35-27(46)25(44)24(43)21(12-36)51-35)26(45)28(47)34(50-14)55-32-29(48)33(49-9-8-16-3-6-18(39)20(41)11-16)52-22(13-37)31(32)53-23(42)7-4-15-2-5-17(38)19(40)10-15/h2-7,10-11,14,21-22,24-41,43-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24+,25-,26-,27+,28+,29+,30-,31+,32+,33+,34-,35-/m0/s1
Mol Wt
786.733000000001
Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
Mol Log P
-3.191699999999994
Version
v2
In Ch Ikey
DPXFZCPIRZCXRV-QBIRKTHWSA-N
Suppress
0
Num Hdonors
12
Drug Likeness
0.054
Num Hacceptors
20
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
Herb Alias Names
RossicasideCHEMBL459779
Molecular Weight
786.7 g/mol
Molecular Formula
C35H46O20
Molecular Formula
C35H46O20
Num Rotatable Bonds
13