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
- 34548
- Core Entity Id
- 41595
- Source Entity Count
- 1
- Preferred Name
- Tasumatrol b
- Name En
- Pubchem Id
- 10962444
- Smiles Canonical
- CC1=C2C(C(C3(C(CC4C(C3C(C2(CC1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)O)O
- Molecular Formula
- C26H38O11
- Molecular Weight
- 526.5790
- Inchikey
- NJSJVQUVJQXFJV-RUAUDDMISA-N
- Inchi
- InChI=1S/C26H38O11/c1-11-15(30)9-25(23(5,6)33)18(11)19(31)21(32)24(7)16(35-12(2)27)8-17-26(10-34-17,37-14(4)29)20(24)22(25)36-13(3)28/h15-17,19-22,30-33H,8-10H2,1-7H3/t15-,16-,17+,19+,20-,21-,22-,24+,25-,26-/m0/s1
- Isomeric Smiles
- CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.1505
- Num H Donors
- 4
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tasumatrol B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tasumatrol b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tasumatrol b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
苏门答腊红豆杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SU MEN DA LA HONG DOU SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sumatran Yew
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
[(1R,2S,3S,5S,8R,9R,10R,11S,13R,16S)-2,16-Diacetyloxy-5,8,9-trihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,2S,3S,5S,8R,9R,10R,11S,13R,16S)-2,16-Diacetyloxy-5,8,9-trihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
苏门答腊红豆杉SU MEN DA LA HONG DOU SHANSumatran Yew[(1R,2S,3S,5S,8R,9R,10R,11S,13R,16S)-2,16-Diacetyloxy-5,8,9-trihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045557
Npass
NPC52016
Tcmid
20703
Pub Chem
10962444
Tcmbank
TCMBANKIN045657
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H38O11/c1-11-15(30)9-25(23(5,6)33)18(11)19(31)21(32)24(7)16(35-12(2)27)8-17-26(10-34-17,37-14(4)29)20(24)22(25)36-13(3)28/h15-17,19-22,30-33H,8-10H2,1-7H3/t15-,16-,17+,19+,20-,21-,22-,24+,25-,26-/m0/s1
Mol Wt
526.5790000000004
Mol Log P
0.1505000000000013
In Ch Ikey
NJSJVQUVJQXFJV-RUAUDDMISA-N
Tcm Name
苏门答腊红豆杉
Tcm Name2
SU MEN DA LA HONG DOU SHAN
Mol2 Path
/TCM_database/2007_3d_all/20719.mol2
Reference
4359
Num Hdonors
4
Tcm Name En
Sumatran Yew
Drug Likeness
0.223
Num Hacceptors
11
Isomeric Smiles
CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)O)O
Canonical Smiles
CC1=C2C(C(C3(C(CC4C(C3C(C2(CC1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)O)O
Herb Alias Names
[(1R,2S,3S,5S,8R,9R,10R,11S,13R,16S)-2,16-Diacetyloxy-5,8,9-trihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-yl] acetate((1R,2S,3S,5S,8R,9R,10R,11S,13R,16S)-2,16-diacetyloxy-5,8,9-trihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo(8.6.0.03,7.013,16)hexadec-6-en-11-yl) acetate
Molecular Weight
526.6 g/mol
Molecular Formula
C26H38O11
Num Rotatable Bonds
4