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
- 33268
- Core Entity Id
- 40169
- Source Entity Count
- 1
- Preferred Name
- Shizukaol a
- Name En
- Pubchem Id
- 127045559
- Smiles Canonical
- CC1=C2CC3C(=C)C4CC4C3(C5C2(C6C7=C(C5)C8CC8C7(C(C(=O)C6=C(C)C(=O)OC)O)C)OC1=O)C
- Molecular Formula
- C31H34O6
- Molecular Weight
- 502.6070
- Inchikey
- GQSUZVYXPAKHQW-SFVFYCNCSA-N
- Inchi
- InChI=1S/C31H34O6/c1-11-14-7-19(14)29(4)17(11)10-18-12(2)28(35)37-31(18)21(29)9-16-15-8-20(15)30(5)23(16)24(31)22(25(32)26(30)33)13(3)27(34)36-6/h14-15,17,19-21,24,26,33H,1,7-10H2,2-6H3/b22-13-/t14-,15-,17+,19-,20-,21+,24+,26+,29-,30+,31+/m1/s1
- Isomeric Smiles
- CC1=C2C[C@H]3C(=C)[C@H]4C[C@H]4[C@@]3([C@H]5[C@@]2([C@@H]\6C7=C(C5)[C@H]8C[C@H]8[C@@]7([C@H](C(=O)/C6=C(/C)\C(=O)OC)O)C)OC1=O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.8524
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3330
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Shizukaol A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Shizukaol a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Shizukaol a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
shizukaol a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
131984-98-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
131984-98-0
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762340
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762340
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3810242
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3810242
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-57838
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-57838
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl (2Z)-2-[(1R,2S,8S,10S,12R,13S,14S,17S,19R,20S,21R)-21-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl (2Z)-2-[(1R,2S,8S,10S,12R,13S,14S,17S,19R,20S,21R)-21-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
131984-98-0AKOS040762340CHEMBL3810242DA-57838Methyl (2Z)-2-[(1R,2S,8S,10S,12R,13S,14S,17S,19R,20S,21R)-21-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043937
Tcmid
19830
Pub Chem
127045559
Tcmbank
TCMBANKIN043521
Etcm Ingredient
Shizukaol A
Itcmdb Generated
ITX-INGREDIENT-D1A3D47CED62
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H34O6/c1-11-14-7-19(14)29(4)17(11)10-18-12(2)28(35)37-31(18)21(29)9-16-15-8-20(15)30(5)23(16)24(31)22(25(32)26(30)33)13(3)27(34)36-6/h14-15,17,19-21,24,26,33H,1,7-10H2,2-6H3/b22-13-/t14-,15-,17+,19-,20-,21+,24+,26+,29-,30+,31+/m1/s1
Mol Wt
502.6070000000003
Smiles
CC1=C2CC3C(=C)C4CC4C3(C5C2(C6C7=C(C5)C8CC8C7(C(C(=O)C6=C(C)C(=O)OC)O)C)OC1=O)C
Mol Log P
3.852400000000003
In Ch Ikey
GQSUZVYXPAKHQW-SFVFYCNCSA-N
Mol2 Path
/TCM_database/2007_3d_all/19845.mol2
Reference
660
Num Hdonors
1
Drug Likeness
0.333
Num Hacceptors
6
Isomeric Smiles
CC1=C2C[C@H]3C(=C)[C@H]4C[C@H]4[C@@]3([C@H]5[C@@]2([C@@H]\6C7=C(C5)[C@H]8C[C@H]8[C@@]7([C@H](C(=O)/C6=C(/C)\C(=O)OC)O)C)OC1=O)C
Canonical Smiles
CC1=C2CC3C(=C)C4CC4C3(C5C2(C6C7=C(C5)C8CC8C7(C(C(=O)C6=C(C)C(=O)OC)O)C)OC1=O)C
Herb Alias Names
131984-98-0Methyl (2Z)-2-[(1R,2S,8S,10S,12R,13S,14S,17S,19R,20S,21R)-21-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoateCHEMBL3810242AKOS040762340DA-57838
Molecular Weight
502.240
Molecular Weight
502.6 g/mol
Molecular Formula
C31H34O6
Molecular Formula
C31H34O6
Molecular Formula
C31H34O6
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.829
Quantitative Estimate Of Drug Likeness（Qed）
0.324