Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26816
- Core Entity Id
- 32998
- Source Entity Count
- 1
- Preferred Name
- Mupinensisone
- Name En
- Pubchem Id
- 158802
- Smiles Canonical
- CC1(C2CCC3(C(C2(CCC1=O)C)CC=C4C3(CCC5(C4CC(CC5)(C)CO)C)C)C)C
- Molecular Formula
- C30H48O2
- Molecular Weight
- 440.7120
- Inchikey
- LZJSBKQYABASHG-OQYAAAAFSA-N
- Inchi
- InChI=1S/C30H48O2/c1-25(2)22-10-13-30(7)23(28(22,5)12-11-24(25)32)9-8-20-21-18-26(3,19-31)14-15-27(21,4)16-17-29(20,30)6/h8,21-23,31H,9-19H2,1-7H3/t21-,22-,23+,26+,27+,28-,29+,30+/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@@](C[C@H]1C3=CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)(C)CO
- Cas Id
- Ob Score
- Mol Logp
- 7.3495
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4330
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mupinensisone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mupinensisone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mupinensisone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
mupinensisone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4aR,6aR,6bS,8aS,11R,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aR,6aR,6bS,8aS,11R,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
152253-67-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
152253-67-3
Role
alias
Source
HERB_v2
Preferred
No
Name
29-Hydroxyolean-12-en-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
29-Hydroxyolean-12-en-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948236
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948236
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40934456
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40934456
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9364
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9364
Role
alias
Source
HERB_v2
Preferred
No
Name
Olean-12-en-3-one, 29-hydroxy-, (20alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Olean-12-en-3-one, 29-hydroxy-, (20alpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Olean-3-oxo-29-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Olean-3-oxo-29-ol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4aR,6aR,6bS,8aS,11R,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one152253-67-329-Hydroxyolean-12-en-3-oneAKOS032948236DTXSID40934456FS-9364Olean-12-en-3-one, 29-hydroxy-, (20alpha)-Olean-3-oxo-29-ol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035949
Tcmid
15070
Pub Chem
158802
Tcmbank
TCMBANKIN009876
Etcm Ingredient
Mupinensisone
Itcmdb Generated
ITX-INGREDIENT-F228380FB3DF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H48O2/c1-25(2)22-10-13-30(7)23(28(22,5)12-11-24(25)32)9-8-20-21-18-26(3,19-31)14-15-27(21,4)16-17-29(20,30)6/h8,21-23,31H,9-19H2,1-7H3/t21-,22-,23+,26+,27+,28-,29+,30+/m0/s1
Mol Wt
440.7120000000003
Smiles
CC1(C2CCC3(C(C2(CCC1=O)C)CC=C4C3(CCC5(C4CC(CC5)(C)CO)C)C)C)C
Mol Log P
7.349500000000009
In Ch Ikey
LZJSBKQYABASHG-OQYAAAAFSA-N
Num Hdonors
1
Drug Likeness
0.433
Num Hacceptors
2
Isomeric Smiles
C[C@]12CC[C@@](C[C@H]1C3=CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)(C)CO
Canonical Smiles
CC1(C2CCC3(C(C2(CCC1=O)C)CC=C4C3(CCC5(C4CC(CC5)(C)CO)C)C)C)C
Herb Alias Names
152253-67-3Olean-3-oxo-29-ol(4aR,6aR,6bS,8aS,11R,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-oneOlean-12-en-3-one, 29-hydroxy-, (20alpha)-29-Hydroxyolean-12-en-3-oneDTXSID40934456AKOS032948236FS-9364
Molecular Weight
440.370
Molecular Weight
440.7 g/mol
Molecular Formula
C30H48O2
Molecular Formula
C30H48O2
Molecular Formula
C30H48O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.604
Quantitative Estimate Of Drug Likeness（Qed）
0.433