Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37349
- Core Entity Id
- 44720
- Source Entity Count
- 1
- Preferred Name
- Δ3,5-deoxytigogenin
- Name En
- Pubchem Id
- 5321469
- Smiles Canonical
- CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC=C6)C)C)C)OC1
- Molecular Formula
- C27H40O2
- Molecular Weight
- 396.6150
- Inchikey
- YEQBGJNMHDZXRG-QBMLTLPRSA-N
- Inchi
- InChI=1S/C27H40O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24H,6,9-16H2,1-4H3/t17?,18?,20?,21?,22?,23?,24?,25-,26-,27?/m0/s1
- Isomeric Smiles
- CC1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CCC=C6)C)C)C)OC1
- Cas Id
- Ob Score
- Mol Logp
- 6.5191
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Δ3,5-Deoxytigogenin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Δ3,5-Deoxytigogenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Δ3,5-Deoxytigogenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Δ3,5-Deoxytigogenin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Δ3,5-deoxytigogenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Δ3,5-deoxytigogenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
小花盾叶薯蓣
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAO HUA DUN YE SHU YU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Smallflower Yam
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Δ3,5-Deoxyneotigogenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Δ3,5-deoxyneotigogenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
叉蕊薯蓣
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHA RUI SHU YU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Collett Yam
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
25-alpha-Spirosta-3,5-diene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
25alpha-spirosta-3,5-diene
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
小花盾叶薯蓣XIAO HUA DUN YE SHU YUSmallflower YamΔ3,5-Deoxyneotigogenin叉蕊薯蓣CHA RUI SHU YUCollett Yam25-alpha-Spirosta-3,5-diene25alpha-spirosta-3,5-diene
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN049185HBIN049182HBIN004598
Npass
NPC316927
Tcmid
5215519620191
Sym Map
SMIT15007
Pub Chem
532146923265641100731
Tcmbank
TCMBANKIN037709TCMBANKIN049233
Etcm Ingredient
Δ3,5-DeoxytigogeninΔ3,5-Deoxyneotigogenin25-alpha-Spirosta-3,5-diene
Itcmdb Generated
ITX-INGREDIENT-2EABF4C3DEEBITX-INGREDIENT-8DA3249D301AITX-INGREDIENT-7255E80FEAB6ITX-INGREDIENT-D03FE6251593ITX-INGREDIENT-2C3AC01B2EAC
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C27H40O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24H,6,9-16H2,1-4H3/t17?,18?,20?,21?,22?,23?,24?,25-,26-,27?/m0/s1
Mol Wt
396.6150000000002
Mol Log P
6.519100000000008
Version
v1,v2
In Ch Ikey
YEQBGJNMHDZXRG-QBMLTLPRSA-N
Suppress
0
Tcm Name
小花盾叶薯蓣
Tcm Name2
XIAO HUA DUN YE SHU YU
Mol2 Path
/TCM_database/2007_3d_all/05216.mol2
Reference
6, 10, 660
Num Hdonors
0
Tcm Name En
Smallflower Yam
Drug Likeness
0.464
Num Hacceptors
2
Isomeric Smiles
CC1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CCC=C6)C)C)C)OC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC=C6)C)C)C)OC1
Molecular Weight
396.300
Molecule Formula
C27H40O2
Molecular Formula
C27H40O2
Molecular Formula
C27H40O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.712
Quantitative Estimate Of Drug Likeness（Qed）
0.464