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
- 31043
- Core Entity Id
- 37689
- Source Entity Count
- 1
- Preferred Name
- Pubescene b
- Name En
- Pubchem Id
- 11757238
- Smiles Canonical
- CCCC(=O)OC1CC(C(CC=C(C(=O)C2(CC(C(C2C=C1C)OC(=O)C)C)OC(=O)C)C)(C)C)OC(=O)C
- Molecular Formula
- C30H44O9
- Molecular Weight
- 548.6730
- Inchikey
- SPTLPXYWCRWOMK-NQGOEUJPSA-N
- Inchi
- InChI=1S/C30H44O9/c1-10-11-26(34)38-24-15-25(36-20(5)31)29(8,9)13-12-17(2)28(35)30(39-22(7)33)16-19(4)27(37-21(6)32)23(30)14-18(24)3/h12,14,19,23-25,27H,10-11,13,15-16H2,1-9H3/b17-12+,18-14+/t19-,23-,24+,25+,27-,30+/m0/s1
- Isomeric Smiles
- CCCC(=O)O[C@@H]\1C[C@H](C(C/C=C(/C(=O)[C@]2(C[C@@H]([C@@H]([C@@H]2/C=C1\C)OC(=O)C)C)OC(=O)C)\C)(C)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.8013
- Num H Donors
- 0
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pubescene b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pubescene b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pubescene b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[(1S,2S,3aR,5E,9R,11R,12E,13aS)-1,3a,9-triacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] butanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,3aR,5E,9R,11R,12E,13aS)-1,3a,9-triacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] butanoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
[(1S,2S,3aR,5E,9R,11R,12E,13aS)-1,3a,9-triacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] butanoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041239
Tcmid
18157
Pub Chem
11757238
Tcmbank
TCMBANKIN046632
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H44O9/c1-10-11-26(34)38-24-15-25(36-20(5)31)29(8,9)13-12-17(2)28(35)30(39-22(7)33)16-19(4)27(37-21(6)32)23(30)14-18(24)3/h12,14,19,23-25,27H,10-11,13,15-16H2,1-9H3/b17-12+,18-14+/t19-,23-,24+,25+,27-,30+/m0/s1
Mol Wt
548.6730000000003
Smiles
CCCC(=O)OC1CC(C(CC=C(C(=O)C2(CC(C(C2C=C1C)OC(=O)C)C)OC(=O)C)C)(C)C)OC(=O)C
Mol Log P
4.801300000000005
In Ch Ikey
SPTLPXYWCRWOMK-NQGOEUJPSA-N
Mol2 Path
/TCM_database/2007_3d_all/18171.mol2
Reference
4928, 5384
Num Hdonors
0
Drug Likeness
0.262
Num Hacceptors
9
Isomeric Smiles
CCCC(=O)O[C@@H]\1C[C@H](C(C/C=C(/C(=O)[C@]2(C[C@@H]([C@@H]([C@@H]2/C=C1\C)OC(=O)C)C)OC(=O)C)\C)(C)C)OC(=O)C
Canonical Smiles
CCCC(=O)OC1CC(C(CC=C(C(=O)C2(CC(C(C2C=C1C)OC(=O)C)C)OC(=O)C)C)(C)C)OC(=O)C
Herb Alias Names
[(1S,2S,3aR,5E,9R,11R,12E,13aS)-1,3a,9-triacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] butanoate((1S,2S,3aR,5E,9R,11R,12E,13aS)-1,3a,9-triacetyloxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta(12)annulen-11-yl) butanoate
Molecular Weight
548.7 g/mol
Molecular Formula
C30H44O9
Molecular Formula
C30H44O9
Num Rotatable Bonds
6