Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35975
- Core Entity Id
- 43176
- Source Entity Count
- 1
- Preferred Name
- Tubuloside d
- Name En
- Pubchem Id
- 21637832
- 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)OC(=O)C)OC(=O)C)OC(=O)C
- Molecular Formula
- C43H54O23
- Molecular Weight
- 938.8820
- Inchikey
- RXNLEZWNLDZDHM-FIYYNOMDSA-N
- Inchi
- InChI=1S/C43H54O23/c1-19-35(59-20(2)45)37(60-21(3)46)40(62-23(5)48)43(58-19)66-38-36(65-31(52)13-9-24-6-10-26(49)11-7-24)30(18-57-41-34(55)33(54)32(53)29(17-44)63-41)64-42(39(38)61-22(4)47)56-15-14-25-8-12-27(50)28(51)16-25/h6-13,16,19,29-30,32-44,49-51,53-55H,14-15,17-18H2,1-5H3/b13-9+/t19-,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)OC(=O)C)OC(=O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- -0.6141
- Num H Donors
- 7
- Num H Acceptors
- 23
- Num Rotatable Bonds
- 17
- Drug Likeness
- 0.0450
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tubuloside D
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Tubuloside D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tubuloside D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tubuloside d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tubuloside d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
tubuloside d
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047333
Tcmid
22080
Sym Map
SMIT27334
Pub Chem
21637832
Tcmbank
TCMBANKIN043578
Etcm Ingredient
Tubuloside D
Itcmdb Generated
ITX-INGREDIENT-520F1136D209ITX-INGREDIENT-D5546624BA61
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C43H54O23/c1-19-35(59-20(2)45)37(60-21(3)46)40(62-23(5)48)43(58-19)66-38-36(65-31(52)13-9-24-6-10-26(49)11-7-24)30(18-57-41-34(55)33(54)32(53)29(17-44)63-41)64-42(39(38)61-22(4)47)56-15-14-25-8-12-27(50)28(51)16-25/h6-13,16,19,29-30,32-44,49-51,53-55H,14-15,17-18H2,1-5H3/b13-9+/t19-,29+,30+,32+,33-,34+,35-,36+,37+,38-,39+,40+,41+,42+,43-/m0/s1
Mol Wt
938.8820000000004
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)OC(=O)C)OC(=O)C)OC(=O)C
Mol Log P
-0.6140999999999917
Version
v2
In Ch Ikey
RXNLEZWNLDZDHM-FIYYNOMDSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/22096.mol2
Reference
2448
Num Hdonors
7
Drug Likeness
0.045
Num Hacceptors
23
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)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)OC(=O)C)OC(=O)C)OC(=O)C
Molecular Weight
938.310
Molecular Formula
C43H54O23
Molecular Formula
C43H54O23
Molecular Formula
C43H54O23
Num Rotatable Bonds
17
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.045