Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9176
- Core Entity Id
- 13366
- Source Entity Count
- 1
- Preferred Name
- 9-hydroxysemperoside
- Name En
- Pubchem Id
- 101098710
- Smiles Canonical
- CC1CC2C3C1(COC(C3C(=O)O2)OC4C(C(C(C(O4)CO)O)O)O)O
- Molecular Formula
- C16H24O10
- Molecular Weight
- 376.3580
- Inchikey
- HEMJJAMBCLSDOJ-WYDAMWJBSA-N
- Inchi
- InChI=1S/C16H24O10/c1-5-2-6-9-8(13(21)24-6)14(23-4-16(5,9)22)26-15-12(20)11(19)10(18)7(3-17)25-15/h5-12,14-15,17-20,22H,2-4H2,1H3/t5-,6-,7+,8+,9+,10+,11-,12+,14+,15-,16-/m0/s1
- Isomeric Smiles
- C[C@H]1C[C@H]2[C@H]3[C@@]1(CO[C@@H]([C@H]3C(=O)O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.9121
- Num H Donors
- 5
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3240
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
9-Hydroxysemperoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
9-Hydroxysemperoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
9-Hydroxysemperoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
9-Hydroxysemperoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
9-hydroxysemperoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
9-hydroxysemperoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
常绿钩吻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHANG LV GOU WEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Carolina Jasmine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
常绿钩吻CHANG LV GOU WENCarolina Jasmine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014122
Npass
NPC78868
Tcmid
10697
Sym Map
SMIT15913
Pub Chem
101098710
Tcmbank
TCMBANKIN047570
Etcm Ingredient
9-Hydroxysemperoside
Itcmdb Generated
ITX-INGREDIENT-CABE7A026925
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C16H24O10/c1-5-2-6-9-8(13(21)24-6)14(23-4-16(5,9)22)26-15-12(20)11(19)10(18)7(3-17)25-15/h5-12,14-15,17-20,22H,2-4H2,1H3/t5-,6-,7+,8+,9+,10+,11-,12+,14+,15-,16-/m0/s1
Mol Wt
376.3580000000001
Mol Log P
-2.912099999999997
Version
v1,v2
In Ch Ikey
HEMJJAMBCLSDOJ-WYDAMWJBSA-N
Suppress
0
Tcm Name
常绿钩吻
Tcm Name2
CHANG LV GOU WEN
Mol2 Path
/TCM_database/2007_3d_all/10698.mol2
Reference
1521, 4902
Num Hdonors
5
Tcm Name En
Carolina Jasmine
Drug Likeness
0.324
Num Hacceptors
10
Isomeric Smiles
C[C@H]1C[C@H]2[C@H]3[C@@]1(CO[C@@H]([C@H]3C(=O)O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Canonical Smiles
CC1CC2C3C1(COC(C3C(=O)O2)OC4C(C(C(C(O4)CO)O)O)O)O
Molecular Weight
376.140
Molecular Weight
376.36 g/mol
Molecule Formula
C16H24O10
Molecular Formula
C16H24O10
Molecular Formula
C16H24O10
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.003
Quantitative Estimate Of Drug Likeness（Qed）
0.324