Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14740
- Core Entity Id
- 19548
- Source Entity Count
- 1
- Preferred Name
- Cistanoside g
- Name En
- Pubchem Id
- 11972316
- Smiles Canonical
- CC1C(C(C(C(O1)OCCC2=CC=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O)O
- Molecular Formula
- C20H30O11
- Molecular Weight
- 446.4490
- Inchikey
- PUNXDBIVFUQAAC-FYQUPJIJSA-N
- Inchi
- InChI=1S/C20H30O11/c1-9-13(23)18(31-20-16(26)15(25)14(24)12(8-21)30-20)17(27)19(29-9)28-7-6-10-2-4-11(22)5-3-10/h2-5,9,12-27H,6-8H2,1H3/t9-,12+,13+,14+,15-,16+,17+,18+,19+,20-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OCCC2=CC=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.3970
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cistanoside G
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cistanoside G
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cistanoside g
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cistanoside g
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cistanoside g
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-[2-(4-hydroxyphenyl)ethoxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-[2-(4-hydroxyphenyl)ethoxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229079
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229079
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-[2-(4-hydroxyphenyl)ethoxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triolCHEBI:229079
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020951
Npass
NPC215578
Tcmid
3757
Sym Map
SMIT14694
Tcm Id
5285
Pub Chem
11972316
Tcmbank
TCMBANKIN027929
Etcm Ingredient
Cistanoside G
Itcmdb Generated
ITX-INGREDIENT-A600E112ADC0
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H30O11/c1-9-13(23)18(31-20-16(26)15(25)14(24)12(8-21)30-20)17(27)19(29-9)28-7-6-10-2-4-11(22)5-3-10/h2-5,9,12-27H,6-8H2,1H3/t9-,12+,13+,14+,15-,16+,17+,18+,19+,20-/m0/s1
Mol Wt
446.4490000000001
Smiles
CC1C(C(C(C(O1)OCCC2=CC=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O)O
Mol Log P
-2.396999999999998
Version
v1,v2
In Ch Ikey
PUNXDBIVFUQAAC-FYQUPJIJSA-N
Suppress
0
Num Hdonors
7
Drug Likeness
0.237
Num Hacceptors
11
Isomeric Smiles
C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OCCC2=CC=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OCCC2=CC=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O)O
Herb Alias Names
CHEBI:229079(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-[2-(4-hydroxyphenyl)ethoxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular Weight
446.180
Molecule Formula
C20H30O11
Molecular Formula
C20H30O11
Molecular Formula
C20H30O11
Molecular Formula
C20H30O11
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.237