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
- 31045
- Core Entity Id
- 37691
- Source Entity Count
- 1
- Preferred Name
- Pubescene d
- Name En
- Pubchem Id
- 102332294
- Smiles Canonical
- CC1CC2(C(C1OC(=O)C)C=C(C(CC(C(CC=C(C2=O)C)(C)C)OC(=O)C)OC(=O)C3=CC=CC=C3)C)O
- Molecular Formula
- C31H40O8
- Molecular Weight
- 540.6530
- Inchikey
- UAKCWZDVHJZVRU-CJSPNJQUSA-N
- Inchi
- InChI=1S/C31H40O8/c1-18-13-14-30(6,7)26(37-21(4)32)16-25(39-29(35)23-11-9-8-10-12-23)19(2)15-24-27(38-22(5)33)20(3)17-31(24,36)28(18)34/h8-13,15,20,24-27,36H,14,16-17H2,1-7H3/b18-13+,19-15+/t20-,24+,25-,26-,27+,31-/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@]2([C@H]([C@H]1OC(=O)C)/C=C(/[C@@H](C[C@H](C(C/C=C(/C2=O)\C)(C)C)OC(=O)C)OC(=O)C3=CC=CC=C3)\C)O
- Cas Id
- Ob Score
- Mol Logp
- 4.7442
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pubescene d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pubescene d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pubescene d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((1S,2R,3aR,5E,9R,11R,12E,13aS)-1,9-diacetyloxy-3a-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta(12)annulen-11-yl) benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL488000
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL488000
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2R,3Ar,5E,9R,11R,12E,13aS)-1,9-diacetyloxy-3a-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Pubescene c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pubescene c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[(1S,2S,3aR,5E,9R,11R,12E,13aS)-1,9-diacetyloxy-3a-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((1S,2R,3aR,5E,9R,11R,12E,13aS)-1,9-diacetyloxy-3a-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta(12)annulen-11-yl) benzoateCHEMBL488000[(1S,2R,3Ar,5E,9R,11R,12E,13aS)-1,9-diacetyloxy-3a-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoatePubescene c[(1S,2S,3aR,5E,9R,11R,12E,13aS)-1,9-diacetyloxy-3a-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041241HBIN041240
Tcmid
1815918158
Pub Chem
1023322941037005910007470
Tcmbank
TCMBANKIN040990TCMBANKIN044249
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H40O8/c1-18-13-14-30(6,7)26(37-21(4)32)16-25(39-29(35)23-11-9-8-10-12-23)19(2)15-24-27(38-22(5)33)20(3)17-31(24,36)28(18)34/h8-13,15,20,24-27,36H,14,16-17H2,1-7H3/b18-13+,19-15+/t20-,24+,25-,26-,27+,31-/m1/s1
Mol Wt
540.6530000000004
Smiles
CC1CC2(C(C1OC(=O)C)C=C(C(CC(C(CC=C(C2=O)C)(C)C)OC(=O)C)OC(=O)C3=CC=CC=C3)C)O
Mol Log P
4.744200000000006
In Ch Ikey
UAKCWZDVHJZVRU-CJSPNJQUSA-N
Mol2 Path
/TCM_database/2007_3d_all/18173.mol2
Reference
4928
Num Hdonors
1
Drug Likeness
0.331
Num Hacceptors
8
Isomeric Smiles
C[C@@H]1C[C@]2([C@H]([C@H]1OC(=O)C)/C=C(/[C@@H](C[C@H](C(C/C=C(/C2=O)\C)(C)C)OC(=O)C)OC(=O)C3=CC=CC=C3)\C)O
Canonical Smiles
CC1CC2(C(C1OC(=O)C)C=C(C(CC(C(CC=C(C2=O)C)(C)C)OC(=O)C)OC(=O)C3=CC=CC=C3)C)O
Herb Alias Names
[(1S,2R,3Ar,5E,9R,11R,12E,13aS)-1,9-diacetyloxy-3a-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate((1S,2R,3aR,5E,9R,11R,12E,13aS)-1,9-diacetyloxy-3a-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-1,2,3,7,9,10,11,13a-octahydrocyclopenta(12)annulen-11-yl) benzoateCHEMBL488000
Molecular Weight
540.6 g/mol
Molecular Formula
C31H40O8
Molecular Formula
C31H40O8
Num Rotatable Bonds
4