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: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32079
- Core Entity Id
- 38845
- Source Entity Count
- 1
- Preferred Name
- Rouhuoside
- Name En
- Pubchem Id
- 5321006
- Smiles Canonical
- CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)O)O)O)OC6C(C(C(C(O6)CO)O)O)O
- Molecular Formula
- C38H48O20
- Molecular Weight
- 824.7820
- Inchikey
- XXOIBODHCUUWOH-CXDIXCANSA-N
- Inchi
- InChI=1S/C38H48O20/c1-13(2)4-9-17-19(53-37-29(49)26(46)23(43)20(11-39)54-37)10-18(42)22-25(45)35(33(56-34(17)22)15-5-7-16(41)8-6-15)58-36-31(51)28(48)32(14(3)52-36)57-38-30(50)27(47)24(44)21(12-40)55-38/h4-8,10,14,20-21,23-24,26-32,36-44,46-51H,9,11-12H2,1-3H3/t14-,20+,21+,23+,24+,26-,27-,28-,29+,30+,31+,32-,36-,37+,38-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
- Cas Id
- Ob Score
- 3.4620
- Mol Logp
- -2.4109
- Num H Donors
- 12
- Num H Acceptors
- 20
- 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
Rouhuoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rouhuoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rouhuoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Rouhuoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Rouhuoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
rouhuoside
Role
alias
Source
TCMBank
Preferred
No
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042490
Npass
NPC260736
Tcmid
18946
Tcmsp
MOL004072MOL004371
Sym Map
SMIT06052
Pub Chem
5321006
Tcmbank
TCMBANKIN030839
Etcm Ingredient
Rouhuoside
Itcmdb Generated
ITX-INGREDIENT-3E5512665D77
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C38H48O20/c1-13(2)4-9-17-19(53-37-29(49)26(46)23(43)20(11-39)54-37)10-18(42)22-25(45)35(33(56-34(17)22)15-5-7-16(41)8-6-15)58-36-31(51)28(48)32(14(3)52-36)57-38-30(50)27(47)24(44)21(12-40)55-38/h4-8,10,14,20-21,23-24,26-32,36-44,46-51H,9,11-12H2,1-3H3/t14-,20+,21+,23+,24+,26-,27-,28-,29+,30+,31+,32-,36-,37+,38-/m0/s1
Mol Wt
824.7820000000006
Smiles
CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)O)O)O)OC6C(C(C(C(O6)CO)O)O)O
Mol Log P
-2.410899999999998
Version
v1,v2
In Ch Ikey
XXOIBODHCUUWOH-CXDIXCANSA-N
Ob Score
3.4623.4624063.462406066
Suppress
0
Num Hdonors
12
Drug Likeness
0.09
Num Hacceptors
20
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Molecule Weight
824.86
Canonical Smiles
CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)O)O)O)OC6C(C(C(C(O6)CO)O)O)O
Molecular Weight
824.270
Molecular Weight
824.86
Molecular Formula
C38H48O20
Molecular Formula
C38H48O20
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.090