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
- 9038
- Core Entity Id
- 13212
- Source Entity Count
- 1
- Preferred Name
- 9(11),12-ursadien-3beta-ol 3-o-palmitate
- Name En
- Pubchem Id
- 10886877
- Smiles Canonical
- CCCCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2=CC=C4C3(CCC5(C4C(C(CC5)C)C)C)C)C)C
- Molecular Formula
- C46H78O2
- Molecular Weight
- 663.1280
- Inchikey
- AKMIJTYEBRJYMQ-IYJFCCEGSA-N
- Inchi
- InChI=1S/C46H78O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(3)34(2)26-29-43(41,6)32-33-45(36,46)8/h24-25,34-35,37,39,41H,10-23,26-33H2,1-9H3/t34-,35+,37+,39+,41+,43-,44+,45-,46-/m1/s1
- Isomeric Smiles
- CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3(C2=CC=C4[C@]3(CC[C@@]5([C@H]4[C@H]([C@@H](CC5)C)C)C)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 13.9771
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.1290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
9(11),12-ursadien-3beta-ol 3-o-palmitate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
9(11),12-ursadien-3beta-ol 3-o-palmitate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013960
Tcmid
22245
Pub Chem
10886877
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C46H78O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(3)34(2)26-29-43(41,6)32-33-45(36,46)8/h24-25,34-35,37,39,41H,10-23,26-33H2,1-9H3/t34-,35+,37+,39+,41+,43-,44+,45-,46-/m1/s1
Mol Wt
663.1280000000002
Mol Log P
13.97709999999997
In Ch Ikey
AKMIJTYEBRJYMQ-IYJFCCEGSA-N
Num Hdonors
0
Drug Likeness
0.129
Num Hacceptors
2
Isomeric Smiles
CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3(C2=CC=C4[C@]3(CC[C@@]5([C@H]4[C@H]([C@@H](CC5)C)C)C)C)C)C
Canonical Smiles
CCCCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2=CC=C4C3(CCC5(C4C(C(CC5)C)C)C)C)C)C
Molecular Formula
C46H78O2
Num Rotatable Bonds
15