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
- 35976
- Core Entity Id
- 43177
- Source Entity Count
- 1
- Preferred Name
- Tubuloside e
- Name En
- Pubchem Id
- 21629995
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)CO)OC(=O)C=CC4=CC=C(C=C4)O)O)O)O
- Molecular Formula
- C31H38O15
- Molecular Weight
- 650.6300
- Inchikey
- XWAGWSCLKIGRPW-RHHHWDBBSA-N
- Inchi
- InChI=1S/C31H38O15/c1-15-24(38)25(39)26(40)30(42-15)46-28-27(45-23(37)10-6-17-3-7-19(34)8-4-17)22(14-32)44-31(29(28)43-16(2)33)41-12-11-18-5-9-20(35)21(36)13-18/h3-10,13,15,22,24-32,34-36,38-40H,11-12,14H2,1-2H3/b10-6+/t15-,22+,24-,25+,26+,27+,28-,29+,30-,31+/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)OC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O
- Cas Id
- 130756-25-1
- Ob Score
- Mol Logp
- -0.1507
- Num H Donors
- 7
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.0950
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tubuloside E
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Tubuloside E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tubuloside E
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tubuloside E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tubuloside e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tubuloside e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
管花肉苁蓉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUAN HUA ROU CONG RONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tubeshaped Flower Cistanche
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
管花肉苁蓉GUAN HUA ROU CONG RONGTubeshaped Flower Cistanche
Cross References
Trusted external identifiers retained for this final record.
Cas
130756-25-1
Herb
HBIN047334
Tcmid
22081
Sym Map
SMIT27335
Tcm Id
318
Pub Chem
21629995
Tcmbank
TCMBANKIN041113
Etcm Ingredient
Tubuloside E
Itcmdb Generated
ITX-INGREDIENT-3E5D2E478BBBITX-INGREDIENT-72462769AF61
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C31H38O15/c1-15-24(38)25(39)26(40)30(42-15)46-28-27(45-23(37)10-6-17-3-7-19(34)8-4-17)22(14-32)44-31(29(28)43-16(2)33)41-12-11-18-5-9-20(35)21(36)13-18/h3-10,13,15,22,24-32,34-36,38-40H,11-12,14H2,1-2H3/b10-6+/t15-,22+,24-,25+,26+,27+,28-,29+,30-,31+/m0/s1
Mol Wt
650.6300000000006
Cas Id
130756-25-1
Mol Log P
-0.1507000000000008
Version
v2
In Ch Ikey
XWAGWSCLKIGRPW-RHHHWDBBSA-N
Suppress
0
Tcm Name
管花肉苁蓉
Tcm Name2
GUAN HUA ROU CONG RONG
Mol2 Path
/TCM_database/2007_3d_all/22097.mol2
Reference
2448
Num Hdonors
7
Tcm Name En
Tubeshaped Flower Cistanche
Drug Likeness
0.095
Num Hacceptors
15
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)OC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)CO)OC(=O)C=CC4=CC=C(C=C4)O)O)O)O
Molecular Weight
650.220
Molecular Weight
650.62
Molecular Formula
C31H38O15
Molecular Formula
C31H38O15
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.005
Quantitative Estimate Of Drug Likeness（Qed）
0.095