Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5138
- Core Entity Id
- 8900
- Source Entity Count
- 1
- Preferred Name
- 3-oxolup-20(29)-en-30-al
- Name En
- Pubchem Id
- 11848142
- Smiles Canonical
- CC1(C2CCC3(C(C2(CCC1=O)C)CCC4C3(CCC5(C4C(CC5)C(=C)C=O)C)C)C)C
- Molecular Formula
- C30H46O2
- Molecular Weight
- 438.6960
- Inchikey
- UULYNHWOJRYOFT-BHMAJAPKSA-N
- Inchi
- InChI=1S/C30H46O2/c1-19(18-31)20-10-13-27(4)16-17-29(6)21(25(20)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h18,20-23,25H,1,8-17H2,2-7H3/t20-,21+,22-,23+,25+,27+,28-,29+,30+/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@H]([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(=C)C=O
- Cas Id
- Ob Score
- Mol Logp
- 7.4120
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3320
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Oxolup-20(29)-en-30-al
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-oxolup-20(29)-en-30-al
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-oxolup-20(29)-en-30-al
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nuxia sphaerocephala
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
2-[(1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-1-yl]prop-2-enal
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-1-yl]prop-2-enal
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3581943
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3581943
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL20711110
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL20711110
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Nuxia sphaerocephala2-[(1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-1-yl]prop-2-enalCHEMBL3581943SCHEMBL20711110
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009427
Npass
NPC159497
Tcmid
16362
Pub Chem
11848142
Tcmbank
TCMBANKIN044004
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H46O2/c1-19(18-31)20-10-13-27(4)16-17-29(6)21(25(20)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h18,20-23,25H,1,8-17H2,2-7H3/t20-,21+,22-,23+,25+,27+,28-,29+,30+/m0/s1
Mol Wt
438.6960000000003
Mol Log P
7.412000000000009
In Ch Ikey
UULYNHWOJRYOFT-BHMAJAPKSA-N
Tcm Name2
Nuxia sphaerocephala
Mol2 Path
/TCM_database/2007_3d_all/16373.mol2
Reference
3806, 4419
Num Hdonors
0
Drug Likeness
0.332
Num Hacceptors
2
Isomeric Smiles
C[C@]12CC[C@H]([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(=C)C=O
Canonical Smiles
CC1(C2CCC3(C(C2(CCC1=O)C)CCC4C3(CCC5(C4C(CC5)C(=C)C=O)C)C)C)C
Herb Alias Names
CHEMBL3581943SCHEMBL207111102-[(1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-1-yl]prop-2-enal
Molecular Formula
C30H46O2
Num Rotatable Bonds
2