Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35810
- Core Entity Id
- 42992
- Source Entity Count
- 1
- Preferred Name
- Tripdiolide
- Name En
- Pubchem Id
- 294491
- Smiles Canonical
- CC(C)C12C(O1)C3C4(O3)C5(CC(C6=C(C5CC7C4(C2O)O7)COC6=O)O)C
- Molecular Formula
- C20H24O7
- Molecular Weight
- 376.4050
- Inchikey
- PUJWFVBVNFXCHZ-SQEQANQOSA-N
- Inchi
- InChI=1S/C20H24O7/c1-7(2)18-13(26-18)14-20(27-14)17(3)5-10(21)12-8(6-24-15(12)22)9(17)4-11-19(20,25-11)16(18)23/h7,9-11,13-14,16,21,23H,4-6H2,1-3H3/t9-,10-,11-,13-,14-,16+,17-,18-,19+,20+/m0/s1
- Isomeric Smiles
- CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(C[C@@H](C6=C([C@@H]5C[C@H]7[C@]4([C@@H]2O)O7)COC6=O)O)C
- Cas Id
- 38647-10-8
- Ob Score
- 19.5875
- Mol Logp
- 0.0739
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4930
- Polar Surface Area
- 104.0000
- Molecular Volume
- 248.0000
- Alogp
- 0.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tripdiolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tripdiolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tripdiolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tripdiolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tripdiolide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2beta)-2-Hydroxytriptolide
Role
alias
Source
HERB_v2
Preferred
No
Name
(2beta)-2-Hydroxytriptolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
38647-10-8
Role
alias
Source
HERB_v2
Preferred
No
Name
38647-10-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
7VRC678RTA
Role
alias
Source
HERB_v2
Preferred
No
Name
7VRC678RTA
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-6083
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS025402191
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 163063
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-163063
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tripdiolid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tripdiolid
Role
alias
Source
HERB_v2
Preferred
No
Name
Triptodiolide
Role
alias
Source
HERB_v2
Preferred
No
Name
Triptodiolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Triptolide, 2-hydroxy-, (2-beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Triptolide, 2-hydroxy-, (2-beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-7VRC678RTA
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-7VRC678RTA
Role
alias
Source
itcmdb_public
Preferred
No
Name
tripdiolide
Role
alias
Source
TCMBank
Preferred
No
Name
2-Epitripdiolide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-epitripdiolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
雷公藤;昆明山海棠
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LEI GONG TENG;KUN MING SHAN HAI TANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Threewingnut;GIaucousback Threewingnut
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2beta)-2-Hydroxytriptolide38647-10-87VRC678RTAAC-6083AKOS025402191NSC 163063NSC-163063TripdiolidTriptodiolideTriptolide, 2-hydroxy-, (2-beta)-UNII-7VRC678RTA2-Epitripdiolide雷公藤;昆明山海棠LEI GONG TENG;KUN MING SHAN HAI TANGCommon Threewingnut;GIaucousback Threewingnut
Cross References
Trusted external identifiers retained for this final record.
Cas
38647-10-8
Herb
HBIN047142HBIN005586
Npass
NPC42658
Tcmid
219717028
Tcmsp
MOL003191
Sym Map
SMIT05313SMIT18054SMIT15272
Tcm Id
24149357
Pub Chem
294491
Tcmbank
TCMBANKIN043101TCMBANKIN044834TCMBANKIN054774
Etcm Ingredient
Tripdiolide2-Epitripdiolide
Itcmdb Generated
ITX-INGREDIENT-A9BC0DE4B367ITX-INGREDIENT-CE2D49379FBCITX-INGREDIENT-792C169E0058
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
0
In Ch I
InChI=1S/C20H24O7/c1-7(2)18-13(26-18)14-20(27-14)17(3)5-10(21)12-8(6-24-15(12)22)9(17)4-11-19(20,25-11)16(18)23/h7,9-11,13-14,16,21,23H,4-6H2,1-3H3/t9-,10-,11-,13-,14-,16+,17-,18-,19+,20+/m0/s1
Mol Wt
376.4050000000001
Cas Id
38647-10-8
Smiles
CC(C)C12C(O1)C3C4(O3)C5(CC(C6=C(C5CC7C4(C2O)O7)COC6=O)O)C
37 Flag
37
C Count
20
Mol Log P
0.07389999999999974
N Count
0
O Count
7
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
PUJWFVBVNFXCHZ-SQEQANQOSA-N
Ob Score
19.5875446719.58754519.588
Suppress
1
Tcm Name
雷公藤;昆明山海棠
Tcm Name2
LEI GONG TENG;KUN MING SHAN HAI TANG
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/雷公藤/Structure/tripdiolide.mol2
Reference
4871
Num Hdonors
2
Tcm Name En
Common Threewingnut;GIaucousback Threewingnut
Num H Donors
2
Drug Likeness
0.493
Num Hacceptors
7
Isomeric Smiles
CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(C[C@@H](C6=C([C@@H]5C[C@H]7[C@]4([C@@H]2O)O7)COC6=O)O)C
Molecule Weight
376.44
Num H Acceptors
7
Canonical Smiles
CC(C)C12C(O1)C3C4(O3)C5(CC(C6=C(C5CC7C4(C2O)O7)COC6=O)O)C
Herb Alias Names
38647-10-8TriptodiolideTripdiolidUNII-7VRC678RTA7VRC678RTA(2beta)-2-HydroxytriptolideTriptolide, 2-hydroxy-, (2-beta)-NSC 163063NSC-163063
Molecular Weight
376.150
Molecular Volume
248
Molecular Weight
376.4
Molecule Formula
C20H24O7
Molecular Formula
C20H24O7
Molecular Formula
C20H24O7
Molecular Formula
C20H24O7
Num Rotatable Bonds
1
Link Ingredient Id
5313.0
Num Rotatable Bonds
1
Molecular Polar Surface Area
104
Fda Maximum Daily Dose (Fdamdd)
0.908
Quantitative Estimate Of Drug Likeness（Qed）
0.635