Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31042
- Core Entity Id
- 37688
- Source Entity Count
- 1
- Preferred Name
- Pubescene a
- Name En
- Pubchem Id
- 11757989
- 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)OC(=O)C
- Molecular Formula
- C33H42O9
- Molecular Weight
- 582.6900
- Inchikey
- JSOAFQKLCNPXBN-BIUGUXEISA-N
- Inchi
- InChI=1S/C33H42O9/c1-19-14-15-32(7,8)28(39-22(4)34)17-27(41-31(38)25-12-10-9-11-13-25)20(2)16-26-29(40-23(5)35)21(3)18-33(26,30(19)37)42-24(6)36/h9-14,16,21,26-29H,15,17-18H2,1-8H3/b19-14+,20-16+/t21-,26-,27+,28+,29-,33+/m0/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)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 5.3150
- Num H Donors
- 0
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2580
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pubescene A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pubescene a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pubescene a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pubescene a
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) benzoate
Role
alias
Source
itcmdb_public
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] benzoate
Role
alias
Source
HERB_v2
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) benzoate[(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] benzoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041238
Tcmid
18156
Pub Chem
11757989
Tcmbank
TCMBANKIN048888
Etcm Ingredient
Pubescene A
Itcmdb Generated
ITX-INGREDIENT-0D0277256E6D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C33H42O9/c1-19-14-15-32(7,8)28(39-22(4)34)17-27(41-31(38)25-12-10-9-11-13-25)20(2)16-26-29(40-23(5)35)21(3)18-33(26,30(19)37)42-24(6)36/h9-14,16,21,26-29H,15,17-18H2,1-8H3/b19-14+,20-16+/t21-,26-,27+,28+,29-,33+/m0/s1
Mol Wt
582.6900000000003
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)OC(=O)C
Mol Log P
5.315000000000006
In Ch Ikey
JSOAFQKLCNPXBN-BIUGUXEISA-N
Mol2 Path
/TCM_database/2007_3d_all/18170.mol2
Reference
4928, 5384
Num Hdonors
0
Drug Likeness
0.258
Num Hacceptors
9
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)OC(=O)C
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)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] benzoate((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) benzoate
Molecular Weight
582.280
Molecular Weight
582.7 g/mol
Molecular Formula
C33H42O9
Molecular Formula
C33H42O9
Molecular Formula
C33H42O9
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.863
Quantitative Estimate Of Drug Likeness（Qed）
0.263