Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 2Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30696
- Core Entity Id
- 37300
- Source Entity Count
- 1
- Preferred Name
- Propapyriogenina2
- Name En
- Pubchem Id
- 441942
- Smiles Canonical
- CC1(CC2C3=CC(C4C5(CCC(=O)C(C5CCC4(C3(CCC2(CC1=O)C(=O)O)C)C)(C)C)C)O)C
- Molecular Formula
- C30H44O5
- Molecular Weight
- 484.6770
- Inchikey
- LJMPUEBWSQXCRU-LJHQDYJOSA-N
- Inchi
- InChI=1S/C30H44O5/c1-25(2)15-18-17-14-19(31)23-27(5)10-9-21(32)26(3,4)20(27)8-11-29(23,7)28(17,6)12-13-30(18,24(34)35)16-22(25)33/h14,18-20,23,31H,8-13,15-16H2,1-7H3,(H,34,35)/t18-,19+,20-,23+,27-,28+,29+,30+/m0/s1
- Isomeric Smiles
- C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2[C@@H](C=C4[C@]3(CC[C@@]5([C@H]4CC(C(=O)C5)(C)C)C(=O)O)C)O)C)(C)C
- Cas Id
- 72933-74-5
- Ob Score
- 18.9980
- Mol Logp
- 5.5916
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Propapyriogenin A2
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Propapyriogenina2
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Propapyriogenina2
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Propapyriogenina2
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
propapyriogeninA2
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4aR,6aR,6aS,6bR,8aR,12aS,13R,14bS)-13-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,10-dioxo-1,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydropicene-4a-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(4aR,6aR,6aS,6bR,8aR,12aS,13R,14bS)-13-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,10-dioxo-1,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydropicene-4a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aR,6aR,6aS,6bR,8aR,12aS,13R,14bS)-13-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,10-dioxo-1,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydropicene-4a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
72933-74-5
Role
alias
Source
TCMBank
Preferred
No
Name
72933-74-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
72933-74-5
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9BZ8
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9BZ8
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9BZ8
Role
alias
Source
TCMBank
Preferred
No
Name
C08971
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08971
Role
alias
Source
HERB_v2
Preferred
No
Name
C08971
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:8484
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8484
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8484
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID20331681
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20331681
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20331681
Role
alias
Source
TCMBank
Preferred
No
Name
Propapyriogenin A2
Role
alias
Source
HERB_v2
Preferred
No
Name
Propapyriogenin A2
Role
alias
Source
TCMBank
Preferred
No
Name
Propapyriogenin A2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27108091
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27108091
Role
alias
Source
HERB_v2
Preferred
No
Name
圆叶柴胡;通脱木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUAN YE CHAI HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Roundleaf Thorowax*;Thorowax
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Propapyriogenin A2(4aR,6aR,6aS,6bR,8aR,12aS,13R,14bS)-13-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,10-dioxo-1,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydropicene-4a-carboxylic acid72933-74-5AC1L9BZ8C08971CHEBI:8484DTXSID20331681Q27108091圆叶柴胡;通脱木YUAN YE CHAI HURoundleaf Thorowax*;Thorowax
Cross References
Trusted external identifiers retained for this final record.
Cas
72933-74-5
Herb
HBIN040831
Tcmid
17904
Tcmsp
MOL008007
Sym Map
SMIT09345SMIT17323
Pub Chem
441942
Tcmbank
TCMBANKIN003861TCMBANKIN052198
Etcm Ingredient
Propapyriogenin A2
Itcmdb Generated
ITX-INGREDIENT-1CB028786794ITX-INGREDIENT-78F3A7D31A0D
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H44O5/c1-25(2)15-18-17-14-19(31)23-27(5)10-9-21(32)26(3,4)20(27)8-11-29(23,7)28(17,6)12-13-30(18,24(34)35)16-22(25)33/h14,18-20,23,31H,8-13,15-16H2,1-7H3,(H,34,35)/t18-,19+,20-,23+,27-,28+,29+,30+/m0/s1
Mol Wt
484.6770000000003
Cas Id
72933-74-5
Smiles
CC1(CC2C3=CC(C4C5(CCC(=O)C(C5CCC4(C3(CCC2(CC1=O)C(=O)O)C)C)(C)C)C)O)C
Mol Log P
5.591600000000007
Version
v1,v2
In Ch Ikey
LJMPUEBWSQXCRU-LJHQDYJOSA-N
Ob Score
18.99818.9980925918.998093
Suppress
0
Tcm Name
圆叶柴胡;通脱木
Tcm Name2
YUAN YE CHAI HU
Mol2 Path
/TCM_database/2003_3d_all/7045.mol2
Reference
658
Num Hdonors
2
Tcm Name En
Roundleaf Thorowax*;Thorowax
Drug Likeness
0.473
Num Hacceptors
4
Isomeric Smiles
C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2[C@@H](C=C4[C@]3(CC[C@@]5([C@H]4CC(C(=O)C5)(C)C)C(=O)O)C)O)C)(C)C
Molecule Weight
484.74
Canonical Smiles
CC1(CC2C3=CC(C4C5(CCC(=O)C(C5CCC4(C3(CCC2(CC1=O)C(=O)O)C)C)(C)C)C)O)C
Herb Alias Names
Propapyriogenin A272933-74-5(4aR,6aR,6aS,6bR,8aR,12aS,13R,14bS)-13-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,10-dioxo-1,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydropicene-4a-carboxylic acidC08971AC1L9BZ8CHEBI:8484DTXSID20331681Q27108091
Molecular Weight
484.320
Molecular Weight
484.67
Molecular Formula
C30H44O5
Molecular Formula
C30H44O5
Molecular Formula
C30H44O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.382
Quantitative Estimate Of Drug Likeness（Qed）
0.473