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
- 29135
- Core Entity Id
- 35571
- Source Entity Count
- 1
- Preferred Name
- Paristerone 20,22-monoacetonide
- Name En
- Pubchem Id
- 124488653
- Smiles Canonical
- CC1(OC(C(O1)(C)C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)CCC(C)(C)O)C
- Molecular Formula
- C30H48O7
- Molecular Weight
- 520.7070
- Inchikey
- GXNNYSDWRVKVJY-PVTIAZFCSA-N
- Inchi
- InChI=1S/C30H48O7/c1-25(2,34)11-10-24-29(7,37-26(3,4)36-24)23-9-13-30(35)18-14-20(31)19-15-21(32)22(33)16-27(19,5)17(18)8-12-28(23,30)6/h14,17,19,21-24,32-35H,8-13,15-16H2,1-7H3/t17-,19-,21+,22+,23-,24+,27+,28+,29+,30+/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@@]5([C@H](OC(O5)(C)C)CCC(C)(C)O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.6523
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4470
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Paristerone 20,22-monoacetonide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Paristerone 20,22-monoacetonide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Paristerone 20,22-monoacetonide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Paristerone 20,22-monoacetonide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
苍白秤钩风
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CANG BAI CHENG GOU FENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Glaucesent Diploclisia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
苍白秤钩风CANG BAI CHENG GOU FENGGlaucesent Diploclisia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038868
Tcmid
16660
Pub Chem
124488653
Tcmbank
TCMBANKIN024730
Etcm Ingredient
Paristerone 20,22-monoacetonide
Itcmdb Generated
ITX-INGREDIENT-2D5B4AC46D87ITX-INGREDIENT-5005668C531D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H48O7/c1-25(2,34)11-10-24-29(7,37-26(3,4)36-24)23-9-13-30(35)18-14-20(31)19-15-21(32)22(33)16-27(19,5)17(18)8-12-28(23,30)6/h14,17,19,21-24,32-35H,8-13,15-16H2,1-7H3/t17-,19-,21+,22+,23-,24+,27+,28+,29+,30+/m0/s1
Mol Wt
520.7070000000004
Mol Log P
3.652300000000003
In Ch Ikey
GXNNYSDWRVKVJY-PVTIAZFCSA-N
Tcm Name
苍白秤钩风
Tcm Name2
CANG BAI CHENG GOU FENG
Mol2 Path
/TCM_database/2007_3d_all/16672.mol2
Reference
2496
Num Hdonors
4
Tcm Name En
Glaucesent Diploclisia
Drug Likeness
0.447
Num Hacceptors
7
Isomeric Smiles
C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@@]5([C@H](OC(O5)(C)C)CCC(C)(C)O)C)O
Canonical Smiles
CC1(OC(C(O1)(C)C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)CCC(C)(C)O)C
Molecular Weight
534.360
Molecular Formula
C31H50O7
Molecular Formula
C30H48O7
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.898
Quantitative Estimate Of Drug Likeness（Qed）
0.400