Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35974
- Core Entity Id
- 43175
- Source Entity Count
- 1
- Preferred Name
- Tubuloside c
- Name En
- Pubchem Id
- 21637831
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)O)OC(=O)C)OC(=O)C)OC(=O)C
- Molecular Formula
- C43H54O24
- Molecular Weight
- 954.8810
- Inchikey
- DKEDPORDDYCQMG-PYILKZBMSA-N
- Inchi
- InChI=1S/C43H54O24/c1-18-35(60-19(2)45)37(61-20(3)46)40(63-22(5)48)43(59-18)67-38-36(66-31(53)11-8-23-6-9-25(49)27(51)14-23)30(17-58-41-34(56)33(55)32(54)29(16-44)64-41)65-42(39(38)62-21(4)47)57-13-12-24-7-10-26(50)28(52)15-24/h6-11,14-15,18,29-30,32-44,49-52,54-56H,12-13,16-17H2,1-5H3/b11-8+/t18-,29+,30+,32+,33-,34+,35-,36+,37+,38-,39+,40+,41+,42+,43-/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)OCCC3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)OC(=O)C)OC(=O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- -0.9085
- Num H Donors
- 8
- Num H Acceptors
- 24
- Num Rotatable Bonds
- 17
- Drug Likeness
- 0.0410
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tubuloside C
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Tubuloside C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tubuloside C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tubuloside c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tubuloside c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
tubuloside c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
SCHEMBL4039544
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4039544
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
SCHEMBL4039544
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047332
Tcmid
22079
Sym Map
SMIT27333
Pub Chem
21637831
Tcmbank
TCMBANKIN038336
Etcm Ingredient
Tubuloside C
Itcmdb Generated
ITX-INGREDIENT-5EC2B345A7AAITX-INGREDIENT-EF1F30B43F31
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C43H54O24/c1-18-35(60-19(2)45)37(61-20(3)46)40(63-22(5)48)43(59-18)67-38-36(66-31(53)11-8-23-6-9-25(49)27(51)14-23)30(17-58-41-34(56)33(55)32(54)29(16-44)64-41)65-42(39(38)62-21(4)47)57-13-12-24-7-10-26(50)28(52)15-24/h6-11,14-15,18,29-30,32-44,49-52,54-56H,12-13,16-17H2,1-5H3/b11-8+/t18-,29+,30+,32+,33-,34+,35-,36+,37+,38-,39+,40+,41+,42+,43-/m0/s1
Mol Wt
954.8810000000004
Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)O)OC(=O)C)OC(=O)C)OC(=O)C
Mol Log P
-0.9084999999999923
Version
v2
In Ch Ikey
DKEDPORDDYCQMG-PYILKZBMSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/22095.mol2
Reference
2448
Num Hdonors
8
Drug Likeness
0.041
Num Hacceptors
24
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)OCCC3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)OC(=O)C)OC(=O)C)OC(=O)C
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)O)OC(=O)C)OC(=O)C)OC(=O)C
Herb Alias Names
SCHEMBL4039544
Molecular Weight
954.300
Molecular Formula
C43H54O24
Molecular Formula
C43H54O24
Molecular Formula
C43H54O24
Num Rotatable Bonds
17
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.041