Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 40127
- Core Entity Id
- 80382
- Source Entity Count
- 1
- Preferred Name
- Guggulsterone
- Name En
- Pubchem Id
- 122173093
- Smiles Canonical
- CC=C1C(=O)CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
- Molecular Formula
- C21H28O2
- Molecular Weight
- 312.4530
- Inchikey
- WDXRGPWQVHZTQJ-OSJVMJFVSA-N
- Inchi
- InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/b16-4+/t15-,17+,18+,20+,21-/m1/s1
- Isomeric Smiles
- C/C=C/1\C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
- Cas Id
- 95975-55-6
- Ob Score
- 42.4490
- Mol Logp
- 4.6436
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
20-Methoxy-4,17(20)Z-Pregnadiene-3,16-Dione
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Guggulsterone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
20-Methoxy-4,17(20)Z-Pregnadiene-3,16-Dione
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
20-methoxy-4,17(20)z-pregnadiene-3,16-dione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
20-methoxy-4,17(20)z-pregnadiene-3,16-dione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Guggulsterone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Guggulsterone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Guggulsterone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Guggulsterone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Guggulsterone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(Z)-Guggulsterone
Role
alias
Source
HERB_v2
Preferred
No
Name
39025-23-5
Role
alias
Source
HERB_v2
Preferred
No
Name
39025-23-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
95975-55-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
95975-55-6
Role
alias
Source
HERB_v2
Preferred
No
Name
Cis-Guggulsterone
Role
alias
Source
HERB_v2
Preferred
No
Name
Cis-Guggulsterone
Role
alias
Source
itcmdb_public
Preferred
No
Name
GUGGULSTERONE Z
Role
alias
Source
HERB_v2
Preferred
No
Name
GUGGULSTERONE Z
Role
alias
Source
itcmdb_public
Preferred
No
Name
Guggulsterone
Role
alias
Source
HERB_v2
Preferred
No
Name
Guggulsterone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Guggulsterone E&Z
Role
alias
Source
HERB_v2
Preferred
No
Name
Guggulsterone E&Z
Role
alias
Source
itcmdb_public
Preferred
No
Name
Guggulsterones Z
Role
alias
Source
HERB_v2
Preferred
No
Name
Guggulsterones Z
Role
alias
Source
itcmdb_public
Preferred
No
Name
Z-Guggulsterone
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
20-Methoxy-4,17(20)Z-Pregnadiene-3,16-Dione(Z)-Guggulsterone39025-23-595975-55-6Cis-GuggulsteroneGUGGULSTERONE ZGuggulsterone E&ZGuggulsterones ZZ-Guggulsterone
Cross References
Trusted external identifiers retained for this final record.
Cas
95975-55-6
Herb
HBIN003422HBIN028535
Npass
NPC2634
Tcmid
42314
Tcmsp
MOL001175
Sym Map
SMIT03635SMIT20739
Pub Chem
122173093146898308473164399296450278
Tcmbank
TCMBANKIN059404
Etcm Ingredient
Guggulsterone
Itcmdb Generated
ITX-INGREDIENT-4EDB0FCD2088ITX-INGREDIENT-CF89B7B13B18
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/b16-4+/t15-,17+,18+,20+,21-/m1/s1
Mol Wt
312.4530000000001
Smiles
CC=C1C(=O)CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
Mol Log P
4.643600000000005
Version
v1,v2v2
In Ch Ikey
WDXRGPWQVHZTQJ-OSJVMJFVSA-N
Ob Score
42.44942.449247942.449248
Suppress
0
Num Hdonors
0
Drug Likeness
0.61
Num Hacceptors
2
Isomeric Smiles
C/C=C/1\C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
Molecule Weight
312.49
Canonical Smiles
CC=C1C(=O)CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
Herb Alias Names
(Z)-GuggulsteroneZ-Guggulsterone39025-23-5Guggulsterone95975-55-6Guggulsterone E&ZGuggulsterones ZCis-GuggulsteroneGUGGULSTERONE ZGuggulsterone, (Z)-
Molecular Weight
312.210
Molecular Weight
312.45
Molecular Formula
C21H28O2
Molecular Formula
C21H28O2
Molecular Formula
C21H28O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.824
Quantitative Estimate Of Drug Likeness（Qed）
0.482