Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36199
- Core Entity Id
- 43427
- Source Entity Count
- 1
- Preferred Name
- Ursa-12-ene-11-one-3-ol octocosate
- Name En
- Pubchem Id
- 5315133
- Smiles Canonical
- CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2C(=O)C=C4C3(CCC5(C4C(C(CC5)C)C)C)C)C)C
- Molecular Formula
- C58H102O3
- Molecular Weight
- 847.4510
- Inchikey
- KOCPUMFFSMQQFX-XKFNALPBSA-N
- Inchi
- InChI=1S/C58H102O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-51(60)61-50-38-40-56(7)49(54(50,4)5)37-41-58(9)53(56)48(59)44-47-52-46(3)45(2)36-39-55(52,6)42-43-57(47,58)8/h44-46,49-50,52-53H,10-43H2,1-9H3/t45-,46?,49?,50?,52?,53?,55?,56?,57-,58?/m1/s1
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2C(=O)C=C4[C@]3(CCC5(C4C([C@@H](CC5)C)C)C)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 17.9172
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 27
- Drug Likeness
- 0.0610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ursa-12-ene-11-one-3-ol octocosate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ursa-12-ene-11-one-3-ol octocosate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ursa-12-ene-11-one-3-ol octocosate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ursa-12-ene-11-one-3-ol octocosate
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047603
Npass
NPC147367
Tcmid
22246
Pub Chem
5315133
Tcmbank
TCMBANKIN017385
Etcm Ingredient
Ursa-12-ene-11-one-3-ol octocosate
Itcmdb Generated
ITX-INGREDIENT-883CA03D5CCB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C58H102O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-51(60)61-50-38-40-56(7)49(54(50,4)5)37-41-58(9)53(56)48(59)44-47-52-46(3)45(2)36-39-55(52,6)42-43-57(47,58)8/h44-46,49-50,52-53H,10-43H2,1-9H3/t45-,46?,49?,50?,52?,53?,55?,56?,57-,58?/m1/s1
Mol Wt
847.4509999999997
Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2C(=O)C=C4C3(CCC5(C4C(C(CC5)C)C)C)C)C)C
Mol Log P
17.91719999999998
In Ch Ikey
KOCPUMFFSMQQFX-XKFNALPBSA-N
Num Hdonors
0
Drug Likeness
0.061
Num Hacceptors
3
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2C(=O)C=C4[C@]3(CCC5(C4C([C@@H](CC5)C)C)C)C)C)C
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2C(=O)C=C4C3(CCC5(C4C(C(CC5)C)C)C)C)C)C
Molecular Weight
846.780
Molecular Formula
C58H102O3
Molecular Formula
C58H102O3
Molecular Formula
C58H102O3
Num Rotatable Bonds
27
Fda Maximum Daily Dose (Fdamdd)
0.759
Quantitative Estimate Of Drug Likeness（Qed）
0.061