Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36648
- Core Entity Id
- 43930
- Source Entity Count
- 1
- Preferred Name
- Wallifoliol
- Name En
- Pubchem Id
- 21673419
- Smiles Canonical
- CC1=C2C3(CC1O)C(C4C(C2(C(=O)OC3(C)C)O)(C(CC5C4(CO5)OC(=O)C)O)C)OC(=O)C6=CC=CC=C6
- Molecular Formula
- C29H34O10
- Molecular Weight
- 542.5810
- Inchikey
- CIHPBJOPSVVYIO-RFIZPCKGSA-N
- Inchi
- InChI=1S/C29H34O10/c1-14-17(31)12-27-20(14)29(35,24(34)39-25(27,3)4)26(5)18(32)11-19-28(13-36-19,38-15(2)30)21(26)22(27)37-23(33)16-9-7-6-8-10-16/h6-10,17-19,21-22,31-32,35H,11-13H2,1-5H3/t17-,18-,19+,21-,22-,26+,27-,28-,29+/m0/s1
- Isomeric Smiles
- CC1=C2[C@@]3(C[C@@H]1O)[C@H]([C@H]4[C@]([C@@]2(C(=O)OC3(C)C)O)([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)C)OC(=O)C6=CC=CC=C6
- Cas Id
- Ob Score
- Mol Logp
- 1.4474
- Num H Donors
- 3
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2910
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Wallifoliol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Wallifoliol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Wallifoliol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
wallifoliol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((1S,2S,3R,4S,7R,9S,10S,11S,14S)-4-acetyloxy-9,11,14-trihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo(9.4.3.01,12.03,10.04,7)octadec-12-en-2-yl) benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
157232-60-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
157232-60-5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL504343
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL504343
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,3R,4S,7R,9S,10S,11S,14S)-4-acetyloxy-9,11,14-trihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
喜马拉雅红豆杉; 苏门答腊红豆杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI MA LA YA HONG DOU SHAN; SU MEN DA LA HONG DOU SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
HimaIayan Yew; Sumatran Yew
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((1S,2S,3R,4S,7R,9S,10S,11S,14S)-4-acetyloxy-9,11,14-trihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo(9.4.3.01,12.03,10.04,7)octadec-12-en-2-yl) benzoate157232-60-5CHEMBL504343[(1S,2S,3R,4S,7R,9S,10S,11S,14S)-4-acetyloxy-9,11,14-trihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate喜马拉雅红豆杉; 苏门答腊红豆杉XI MA LA YA HONG DOU SHAN; SU MEN DA LA HONG DOU SHANHimaIayan Yew; Sumatran Yew
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048192
Tcmid
22614
Pub Chem
2167341924942010
Tcmbank
TCMBANKIN030720TCMBANKIN057573
Etcm Ingredient
Wallifoliol
Itcmdb Generated
ITX-INGREDIENT-659E0DE9211EITX-INGREDIENT-51C68C1AA8F7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H34O10/c1-14-17(31)12-27-20(14)29(35,24(34)39-25(27,3)4)26(5)18(32)11-19-28(13-36-19,38-15(2)30)21(26)22(27)37-23(33)16-9-7-6-8-10-16/h6-10,17-19,21-22,31-32,35H,11-13H2,1-5H3/t17-,18-,19+,21-,22-,26+,27-,28-,29+/m0/s1
Mol Wt
542.5810000000004
Smiles
CC1=C2C3(CC1O)C(C4C(C2(C(=O)OC3(C)C)O)(C(CC5C4(CO5)OC(=O)C)O)C)OC(=O)C6=CC=CC=C6
Mol Log P
1.447399999999999
In Ch Ikey
CIHPBJOPSVVYIO-RFIZPCKGSA-N
Tcm Name
喜马拉雅红豆杉; 苏门答腊红豆杉
Tcm Name2
XI MA LA YA HONG DOU SHAN; SU MEN DA LA HONG DOU SHAN
Mol2 Path
/TCM_database/2003_3d_all/8946.mol2
Reference
662, 4666, 4800
Num Hdonors
3
Tcm Name En
HimaIayan Yew; Sumatran Yew
Drug Likeness
0.291
Num Hacceptors
10
Isomeric Smiles
CC1=C2[C@@]3(C[C@@H]1O)[C@H]([C@H]4[C@]([C@@]2(C(=O)OC3(C)C)O)([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)C)OC(=O)C6=CC=CC=C6
Canonical Smiles
CC1=C2C3(CC1O)C(C4C(C2(C(=O)OC3(C)C)O)(C(CC5C4(CO5)OC(=O)C)O)C)OC(=O)C6=CC=CC=C6
Herb Alias Names
[(1S,2S,3R,4S,7R,9S,10S,11S,14S)-4-acetyloxy-9,11,14-trihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate((1S,2S,3R,4S,7R,9S,10S,11S,14S)-4-acetyloxy-9,11,14-trihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo(9.4.3.01,12.03,10.04,7)octadec-12-en-2-yl) benzoateCHEMBL504343157232-60-5
Molecular Weight
542.220
Molecular Weight
542.6 g/mol
Molecular Formula
C29H34O10
Molecular Formula
C29H34O10
Molecular Formula
C29H34O10
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.616
Quantitative Estimate Of Drug Likeness（Qed）
0.291