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
- 15970
- Core Entity Id
- 20919
- Source Entity Count
- 1
- Preferred Name
- Cynanester a
- Name En
- Pubchem Id
- 132563
- Smiles Canonical
- CCCCCC(=O)OC1CCC2(C3CCC4C5C(CCC5(CCC4(C3(CCC2C1(C)C)C)C)C)C(=C)C)C
- Molecular Formula
- C36H60O2
- Molecular Weight
- 524.8740
- Inchikey
- RDMVPOZYOLCBLH-VQFBUESHSA-N
- Inchi
- InChI=1S/C36H60O2/c1-10-11-12-13-30(37)38-29-18-20-34(7)27(32(29,4)5)17-21-36(9)28(34)15-14-26-31-25(24(2)3)16-19-33(31,6)22-23-35(26,36)8/h25-29,31H,2,10-23H2,1,3-9H3/t25-,26+,27-,28+,29-,31+,33+,34-,35+,36+/m0/s1
- Isomeric Smiles
- CCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@H](CC[C@@]5(CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)C)C(=C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 10.1560
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1960
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cynanester A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cynanester a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cynanester a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cynanester a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta(a)chrysen-9-yl) hexanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
143502-52-7
Role
alias
Source
HERB_v2
Preferred
No
Name
143502-52-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040751361
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040751361
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3798224
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3798224
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30931919
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30931919
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-125545
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-125545
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lup-20(29)-en-3-ol, hexanoate, (3beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lup-20(29)-en-3-ol, hexanoate, (3beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Lup-20(29)-en-3-yl hexanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lup-20(29)-en-3-yl hexanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] hexanoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta(a)chrysen-9-yl) hexanoate143502-52-7AKOS040751361CHEMBL3798224DTXSID30931919HY-125545Lup-20(29)-en-3-ol, hexanoate, (3beta)-Lup-20(29)-en-3-yl hexanoate[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] hexanoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022414
Tcmid
4553
Pub Chem
132563
Tcmbank
TCMBANKIN023853
Etcm Ingredient
Cynanester A
Itcmdb Generated
ITX-INGREDIENT-E90F40A39628
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H60O2/c1-10-11-12-13-30(37)38-29-18-20-34(7)27(32(29,4)5)17-21-36(9)28(34)15-14-26-31-25(24(2)3)16-19-33(31,6)22-23-35(26,36)8/h25-29,31H,2,10-23H2,1,3-9H3/t25-,26+,27-,28+,29-,31+,33+,34-,35+,36+/m0/s1
Mol Wt
524.8740000000005
Smiles
CCCCCC(=O)OC1CCC2(C3CCC4C5C(CCC5(CCC4(C3(CCC2C1(C)C)C)C)C)C(=C)C)C
Mol Log P
10.156
In Ch Ikey
RDMVPOZYOLCBLH-VQFBUESHSA-N
Num Hdonors
0
Drug Likeness
0.196
Num Hacceptors
2
Isomeric Smiles
CCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@H](CC[C@@]5(CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)C)C(=C)C)C
Canonical Smiles
CCCCCC(=O)OC1CCC2(C3CCC4C5C(CCC5(CCC4(C3(CCC2C1(C)C)C)C)C)C(=C)C)C
Herb Alias Names
143502-52-7Lup-20(29)-en-3-ol, hexanoate, (3beta)-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] hexanoate((1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta(a)chrysen-9-yl) hexanoateCHEMBL3798224DTXSID30931919Lup-20(29)-en-3-yl hexanoateAKOS040751361HY-125545
Molecular Weight
524.460
Molecular Weight
524.9 g/mol
Molecular Formula
C36H60O2
Molecular Formula
C36H60O2
Molecular Formula
C36H60O2
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.824
Quantitative Estimate Of Drug Likeness（Qed）
0.196