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
- 16652
- Core Entity Id
- 21679
- Source Entity Count
- 1
- Preferred Name
- Demethylsecologanol
- Name En
- Pubchem Id
- 11617742
- Smiles Canonical
- C=CC1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)CCO
- Molecular Formula
- C16H24O10
- Molecular Weight
- 376.3580
- Inchikey
- BGVGLUAZMDZKEB-ZASXJUAOSA-N
- Inchi
- InChI=1S/C16H24O10/c1-2-7-8(3-4-17)9(14(22)23)6-24-15(7)26-16-13(21)12(20)11(19)10(5-18)25-16/h2,6-8,10-13,15-21H,1,3-5H2,(H,22,23)/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1
- Isomeric Smiles
- C=C[C@@H]1[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)CCO
- Cas Id
- Ob Score
- Mol Logp
- -2.0715
- Num H Donors
- 6
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Demethylsecologanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Demethylsecologanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Demethylsecologanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Demethylsecologanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
硫球蛇根草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LIU QIU SHE GEN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Liukiu Ophiorrhiza*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3R,4S)-3-ethenyl-4-(2-hydroxyethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S)-3-ethenyl-4-(2-hydroxyethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
硫球蛇根草LIU QIU SHE GEN CAOLiukiu Ophiorrhiza*(2S,3R,4S)-3-ethenyl-4-(2-hydroxyethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023258
Npass
NPC205937
Tcmid
5096
Pub Chem
11617742
Tcmbank
TCMBANKIN040105
Etcm Ingredient
Demethylsecologanol
Itcmdb Generated
ITX-INGREDIENT-2E08E22AAFFE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H24O10/c1-2-7-8(3-4-17)9(14(22)23)6-24-15(7)26-16-13(21)12(20)11(19)10(5-18)25-16/h2,6-8,10-13,15-21H,1,3-5H2,(H,22,23)/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1
Mol Wt
376.3580000000001
Mol Log P
-2.071499999999998
In Ch Ikey
BGVGLUAZMDZKEB-ZASXJUAOSA-N
Tcm Name
硫球蛇根草
Tcm Name2
LIU QIU SHE GEN CAO
Mol2 Path
/TCM_database/2007_3d_all/05097.mol2
Reference
4527
Num Hdonors
6
Tcm Name En
Liukiu Ophiorrhiza*
Drug Likeness
0.272
Num Hacceptors
9
Isomeric Smiles
C=C[C@@H]1[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)CCO
Canonical Smiles
C=CC1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)CCO
Herb Alias Names
(2S,3R,4S)-3-ethenyl-4-(2-hydroxyethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid(2S,3R,4S)-3-ethenyl-4-(2-hydroxyethyl)-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,4-dihydro-2H-pyran-5-carboxylic acid
Molecular Weight
376.140
Molecular Weight
376.36 g/mol
Molecular Formula
C16H24O10
Molecular Formula
C16H24O10
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.016
Quantitative Estimate Of Drug Likeness（Qed）
0.272