Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 3Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4538
- Core Entity Id
- 8234
- Source Entity Count
- 1
- Preferred Name
- 3-hydroxynorlupen-2-one
- Name En
- Pubchem Id
- 490365
- Smiles Canonical
- CC(=O)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C
- Molecular Formula
- C29H48O2
- Molecular Weight
- 428.7010
- Inchikey
- RCXANGLYPFOYKX-XJJQXQETSA-N
- Inchi
- InChI=1S/C29H48O2/c1-18(30)19-10-13-26(4)16-17-28(6)20(24(19)26)8-9-22-27(5)14-12-23(31)25(2,3)21(27)11-15-29(22,28)7/h19-24,31H,8-17H2,1-7H3/t19-,20+,21-,22+,23-,24+,26+,27-,28+,29+/m0/s1
- Isomeric Smiles
- CC(=O)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C
- Cas Id
- Ob Score
- 17.4230
- Mol Logp
- 7.0377
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4860
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Hydroxynorlupen-2-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-Hydroxynorlupen-2-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-Hydroxynorlupen-2-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-Hydroxynorlupen-2-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-hydroxynorlupen-2-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-hydroxynorlupen-2-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-Hydroxy-3a,5a,5b,8,8,11a-hexamethylicosahydro-1H-cyclopenta[a]chrysen-1-yl]ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-Hydroxy-3a,5a,5b,8,8,11a-hexamethylicosahydro-1H-cyclopenta[a]chrysen-1-yl]ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-Hydroxy-3a,5a,5b,8,8,11a-hexamethylicosahydro-1H-cyclopenta[a]chrysen-1-yl]ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
19891-85-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
19891-85-1
Role
alias
Source
HERB_v2
Preferred
No
Name
29-Nor-20-oxolupeol
Role
alias
Source
itcmdb_public
Preferred
No
Name
29-Nor-20-oxolupeol
Role
alias
Source
HERB_v2
Preferred
No
Name
30-nor-lupan-3β-ol-20-one
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS113956
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS040761043
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761043
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3109322
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3109322
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-60091
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-60091
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8787
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8787
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1713
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1713
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-Hydroxy-3a,5a,5b,8,8,11a-hexamethylicosahydro-1H-cyclopenta[a]chrysen-1-yl]ethanone1-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]ethanone19891-85-129-Nor-20-oxolupeol30-nor-lupan-3β-ol-20-oneAIDS113956AKOS040761043CHEMBL3109322DA-60091FS-8787HY-N1713
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006886HBIN008732
Npass
NPC97534
Tcmid
15765
Tcmsp
MOL007249
Sym Map
SMIT08720
Pub Chem
490365
Tcmbank
TCMBANKIN058946
Etcm Ingredient
3-Hydroxynorlupen-2-one
Itcmdb Generated
ITX-INGREDIENT-63C48C31BE51
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C29H48O2/c1-18(30)19-10-13-26(4)16-17-28(6)20(24(19)26)8-9-22-27(5)14-12-23(31)25(2,3)21(27)11-15-29(22,28)7/h19-24,31H,8-17H2,1-7H3/t19-,20+,21-,22+,23-,24+,26+,27-,28+,29+/m0/s1
Mol Wt
428.7010000000002
Smiles
CC(=O)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C
Mol Log P
7.03770000000001
Version
v1,v2
In Ch Ikey
RCXANGLYPFOYKX-XJJQXQETSA-N
Ob Score
17.42317.42328317.42328337
Suppress
0
Num Hdonors
1
Drug Likeness
0.486
Num Hacceptors
2
Isomeric Smiles
CC(=O)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C
Molecule Weight
428.77
Canonical Smiles
CC(=O)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C
Herb Alias Names
29-Nor-20-oxolupeol19891-85-11-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]ethanoneCHEMBL3109322HY-N1713AKOS040761043FS-87871-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-Hydroxy-3a,5a,5b,8,8,11a-hexamethylicosahydro-1H-cyclopenta[a]chrysen-1-yl]ethanoneDA-60091
Molecular Weight
428.370
Molecular Weight
428.7 g/mol
Molecular Formula
C29H48O2
Molecular Formula
C29H48O2
Molecular Formula
C29H48O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.823
Quantitative Estimate Of Drug Likeness（Qed）
0.486