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
- 9390
- Core Entity Id
- 13604
- Source Entity Count
- 1
- Preferred Name
- Acerionol
- Name En
- Pubchem Id
- 101593159
- Smiles Canonical
- CC1CC(OC2C1C3(CCC4=C(C3(C2=O)C)CCC5C(C6CCC5(C4)O6)(C)C)C)C(C(C)(C)O)O
- Molecular Formula
- C30H46O5
- Molecular Weight
- 486.6930
- Inchikey
- TVWIFBVUGIGCLS-BLAAJRBRSA-N
- Inchi
- InChI=1S/C30H46O5/c1-16-14-19(24(31)27(4,5)33)34-23-22(16)28(6)12-10-17-15-30-13-11-21(35-30)26(2,3)20(30)9-8-18(17)29(28,7)25(23)32/h16,19-24,31,33H,8-15H2,1-7H3/t16-,19?,20+,21+,22+,23-,24?,28-,29-,30+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC(O[C@@H]2[C@H]1[C@]3(CCC4=C([C@@]3(C2=O)C)CC[C@@H]5[C@@]6(C4)CC[C@@H](C5(C)C)O6)C)C(C(C)(C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.9714
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acerionol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Acerionol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acerionol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
acerionol
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014373
Npass
NPC37084
Tcmid
94
Pub Chem
101593159
Tcmbank
TCMBANKIN045188
Etcm Ingredient
Acerionol
Itcmdb Generated
ITX-INGREDIENT-E114BEFA5B35
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H46O5/c1-16-14-19(24(31)27(4,5)33)34-23-22(16)28(6)12-10-17-15-30-13-11-21(35-30)26(2,3)20(30)9-8-18(17)29(28,7)25(23)32/h16,19-24,31,33H,8-15H2,1-7H3/t16-,19?,20+,21+,22+,23-,24?,28-,29-,30+/m1/s1
Mol Wt
486.6930000000003
Smiles
CC1CC(OC2C1C3(CCC4=C(C3(C2=O)C)CCC5C(C6CCC5(C4)O6)(C)C)C)C(C(C)(C)O)O
Mol Log P
4.971400000000007
In Ch Ikey
TVWIFBVUGIGCLS-BLAAJRBRSA-N
Mol2 Path
/TCM_database/2007_3d_all/00094.mol2
Reference
1521
Num Hdonors
2
Drug Likeness
0.539
Num Hacceptors
5
Isomeric Smiles
C[C@@H]1CC(O[C@@H]2[C@H]1[C@]3(CCC4=C([C@@]3(C2=O)C)CC[C@@H]5[C@@]6(C4)CC[C@@H](C5(C)C)O6)C)C(C(C)(C)O)O
Canonical Smiles
CC1CC(OC2C1C3(CCC4=C(C3(C2=O)C)CCC5C(C6CCC5(C4)O6)(C)C)C)C(C(C)(C)O)O
Molecular Weight
486.330
Molecular Weight
486.7 g/mol
Molecular Formula
C30H46O5
Molecular Formula
C30H46O5
Molecular Formula
C30H46O5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.752
Quantitative Estimate Of Drug Likeness（Qed）
0.539