Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25026
- Core Entity Id
- 31011
- Source Entity Count
- 1
- Preferred Name
- Lupan-3-one
- Name En
- Lupan-3-one
- Pubchem Id
- 11015452
- Smiles Canonical
- CC(C)C1CCC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)C
- Molecular Formula
- C30H50O
- Molecular Weight
- 426.7290
- Inchikey
- HEYPZYMGRBQTOH-BHMAJAPKSA-N
- Inchi
- InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h19-23,25H,9-18H2,1-8H3/t20-,21+,22-,23+,25+,27+,28-,29+,30+/m0/s1
- Isomeric Smiles
- CC(C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C
- Cas Id
- 3186-72-9
- Ob Score
- 10.8039
- Mol Logp
- 8.3129
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4120
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lupan-3-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Lupan-3-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Lupan-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lupan-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
lupan-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
lupan-3-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1S,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3186-72-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
3186-72-9
Role
alias
Source
HERB_v2
Preferred
No
Name
LUP-3-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
LUP-3-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL17794078
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL17794078
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one3186-72-9LUP-3-ONESCHEMBL17794078
Cross References
Trusted external identifiers retained for this final record.
Cas
3186-72-9
Herb
HBIN033739
Tcmsp
MOL009398
Sym Map
SMIT10533
Pub Chem
110154521345896045044148609522
Tcmbank
TCMBANKIN010874
Etcm Ingredient
lupan-3-one
Itcmdb Generated
ITX-INGREDIENT-6424EF763649
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h19-23,25H,9-18H2,1-8H3/t20-,21+,22-,23+,25+,27+,28-,29+,30+/m0/s1
Mol Wt
426.7290000000003
Cas Id
3186-72-9
Smiles
CC(C)C1CCC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)C
Mol Log P
8.312900000000008
Version
v1,v2
In Ch Ikey
HEYPZYMGRBQTOH-BHMAJAPKSA-N
Ob Score
10.80388610.8038861710.804
Suppress
0
Num Hdonors
0
Drug Likeness
0.412
Num Hacceptors
1
Isomeric Smiles
CC(C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C
Molecule Weight
426.8
Canonical Smiles
CC(C)C1CCC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)C
Herb Alias Names
LUP-3-ONE(1S,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one3186-72-9SCHEMBL17794078
Molecular Weight
426.390
Molecular Weight
426.72
Molecular Formula
C30H50O
Molecular Formula
C30H50O
Molecular Formula
C30H50O
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.622
Quantitative Estimate Of Drug Likeness（Qed）
0.412