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
- 9693
- Core Entity Id
- 13941
- Source Entity Count
- 1
- Preferred Name
- Adipedatol
- Name En
- Pubchem Id
- 12127456
- Smiles Canonical
- CC1(CCCC2(C1CCC3(C2CCC4C3(CCC5C46CCC5C(OC6)(C)O)C)C)C)C
- Molecular Formula
- C29H48O2
- Molecular Weight
- 428.7010
- Inchikey
- IYQQDCQCRWKPQB-GCTDZDKKSA-N
- Inchi
- InChI=1S/C29H48O2/c1-24(2)13-7-14-25(3)21(24)12-16-26(4)22(25)8-9-23-27(26,5)15-10-20-19-11-17-29(20,23)18-31-28(19,6)30/h19-23,30H,7-18H2,1-6H3/t19-,20?,21?,22?,23?,25-,26+,27+,28?,29+/m0/s1
- Isomeric Smiles
- C[C@]12CCCC(C1CC[C@@]3(C2CCC4[C@]3(CCC5[C@]46CC[C@@H]5C(OC6)(C)O)C)C)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 7.1967
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Adipedatol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Adipedatol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Adipedatol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
adipedatol
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014723
Tcmid
641
Pub Chem
12127456
Tcmbank
TCMBANKIN002726
Etcm Ingredient
Adipedatol
Itcmdb Generated
ITX-INGREDIENT-DCCF2D4B997C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H48O2/c1-24(2)13-7-14-25(3)21(24)12-16-26(4)22(25)8-9-23-27(26,5)15-10-20-19-11-17-29(20,23)18-31-28(19,6)30/h19-23,30H,7-18H2,1-6H3/t19-,20?,21?,22?,23?,25-,26+,27+,28?,29+/m0/s1
Mol Wt
428.7010000000002
Smiles
CC1(CCCC2(C1CCC3(C2CCC4C3(CCC5C46CCC5C(OC6)(C)O)C)C)C)C
Mol Log P
7.19670000000001
In Ch Ikey
IYQQDCQCRWKPQB-GCTDZDKKSA-N
Num Hdonors
1
Drug Likeness
0.442
Num Hacceptors
2
Isomeric Smiles
C[C@]12CCCC(C1CC[C@@]3(C2CCC4[C@]3(CCC5[C@]46CC[C@@H]5C(OC6)(C)O)C)C)(C)C
Canonical Smiles
CC1(CCCC2(C1CCC3(C2CCC4C3(CCC5C46CCC5C(OC6)(C)O)C)C)C)C
Molecular Weight
428.370
Molecular Weight
428.7 g/mol
Molecular Formula
C29H48O2
Molecular Formula
C29H48O2
Molecular Formula
C29H48O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.272
Quantitative Estimate Of Drug Likeness（Qed）
0.442