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
- 7941
- Core Entity Id
- 12001
- Source Entity Count
- 1
- Preferred Name
- 6-oxopristimerol
- Name En
- Pubchem Id
- 11754914
- Smiles Canonical
- CC1=C2C(=CC(=C1O)O)C3(CCC4(C5CC(CCC5(CCC4(C3=CC2=O)C)C)(C)C(=O)OC)C)C
- Molecular Formula
- C30H40O5
- Molecular Weight
- 480.6450
- Inchikey
- QHONUEZGTQYXKH-NLVUKCNFSA-N
- Inchi
- InChI=1S/C30H40O5/c1-17-23-18(14-20(32)24(17)33)28(4)11-13-30(6)22-16-27(3,25(34)35-7)9-8-26(22,2)10-12-29(30,5)21(28)15-19(23)31/h14-15,22,32-33H,8-13,16H2,1-7H3/t22-,26-,27-,28+,29-,30+/m1/s1
- Isomeric Smiles
- CC1=C2C(=CC(=C1O)O)[C@@]3(CC[C@]4([C@@H]5C[C@](CC[C@@]5(CC[C@@]4(C3=CC2=O)C)C)(C)C(=O)OC)C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.3725
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3600
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-oxopristimerol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-oxopristimerol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-oxopristimerol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6-oxo-pristimerol
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-oxo-pristimerol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL254102
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL254102
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
6-oxo-pristimerolCHEMBL254102
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012739
Npass
NPC184935
Tcmid
16400
Pub Chem
11754914
Tcmbank
TCMBANKIN047059
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H40O5/c1-17-23-18(14-20(32)24(17)33)28(4)11-13-30(6)22-16-27(3,25(34)35-7)9-8-26(22,2)10-12-29(30,5)21(28)15-19(23)31/h14-15,22,32-33H,8-13,16H2,1-7H3/t22-,26-,27-,28+,29-,30+/m1/s1
Mol Wt
480.6450000000003
Smiles
CC1=C2C(=CC(=C1O)O)C3(CCC4(C5CC(CCC5(CCC4(C3=CC2=O)C)C)(C)C(=O)OC)C)C
Mol Log P
6.372520000000007
In Ch Ikey
QHONUEZGTQYXKH-NLVUKCNFSA-N
Mol2 Path
/TCM_database/2007_3d_all/16411.mol2
Reference
2891
Num Hdonors
2
Drug Likeness
0.36
Num Hacceptors
5
Isomeric Smiles
CC1=C2C(=CC(=C1O)O)[C@@]3(CC[C@]4([C@@H]5C[C@](CC[C@@]5(CC[C@@]4(C3=CC2=O)C)C)(C)C(=O)OC)C)C
Canonical Smiles
CC1=C2C(=CC(=C1O)O)C3(CCC4(C5CC(CCC5(CCC4(C3=CC2=O)C)C)(C)C(=O)OC)C)C
Herb Alias Names
6-oxo-pristimerolCHEMBL254102
Molecular Weight
480.6 g/mol
Molecular Formula
C30H40O5
Molecular Formula
C30H40O5
Num Rotatable Bonds
1