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
- 34551
- Core Entity Id
- 41598
- Source Entity Count
- 1
- Preferred Name
- Tasumatrol g
- Name En
- Pubchem Id
- 21574273
- Smiles Canonical
- CC1=C2C(C(C3(C(CC(C4(C3C(C2(CC1O)C(C)(C)O)OC4)OC(=O)C5=CC=CC=C5)OC(=O)C)OC(=O)C)C)OC(=O)C)O
- Molecular Formula
- C33H42O12
- Molecular Weight
- 630.6870
- Inchikey
- LCDWFTPHRBHOQJ-KNIUGVHDSA-N
- Inchi
- InChI=1S/C33H42O12/c1-16-21(37)14-32(30(5,6)40)24(16)25(38)27(44-19(4)36)31(7)22(42-17(2)34)13-23(43-18(3)35)33(15-41-28(32)26(31)33)45-29(39)20-11-9-8-10-12-20/h8-12,21-23,25-28,37-38,40H,13-15H2,1-7H3/t21-,22-,23-,25+,26-,27-,28-,31+,32-,33-/m0/s1
- Isomeric Smiles
- CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@@]4([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC4)OC(=O)C5=CC=CC=C5)OC(=O)C)OC(=O)C)C)OC(=O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.0152
- Num H Donors
- 3
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tasumatrol G
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tasumatrol g
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tasumatrol g
Role
preferred
Source
HERB_v2
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
830337-19-4
Role
alias
Source
HERB_v2
Preferred
No
Name
830337-19-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL509227
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL509227
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-8,10,12-triacetyloxy-4,7-dihydroxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-5-en-13-yl] benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-8,10,12-triacetyloxy-4,7-dihydroxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-5-en-13-yl] benzoate
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 Yew830337-19-4CHEMBL509227[(1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-8,10,12-triacetyloxy-4,7-dihydroxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-5-en-13-yl] benzoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045560
Npass
NPC240115
Tcmid
20706
Pub Chem
21574273
Tcmbank
TCMBANKIN050246
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C33H42O12/c1-16-21(37)14-32(30(5,6)40)24(16)25(38)27(44-19(4)36)31(7)22(42-17(2)34)13-23(43-18(3)35)33(15-41-28(32)26(31)33)45-29(39)20-11-9-8-10-12-20/h8-12,21-23,25-28,37-38,40H,13-15H2,1-7H3/t21-,22-,23-,25+,26-,27-,28-,31+,32-,33-/m0/s1
Mol Wt
630.6870000000002
Mol Log P
2.015200000000001
In Ch Ikey
LCDWFTPHRBHOQJ-KNIUGVHDSA-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/20722.mol2
Reference
4800
Num Hdonors
3
Tcm Name En
Sumatran Yew
Drug Likeness
0.237
Num Hacceptors
12
Isomeric Smiles
CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@@]4([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC4)OC(=O)C5=CC=CC=C5)OC(=O)C)OC(=O)C)C)OC(=O)C)O
Canonical Smiles
CC1=C2C(C(C3(C(CC(C4(C3C(C2(CC1O)C(C)(C)O)OC4)OC(=O)C5=CC=CC=C5)OC(=O)C)OC(=O)C)C)OC(=O)C)O
Herb Alias Names
[(1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-8,10,12-triacetyloxy-4,7-dihydroxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-5-en-13-yl] benzoate((1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-8,10,12-triacetyloxy-4,7-dihydroxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-15-oxatetracyclo(7.6.1.02,6.013,16)hexadec-5-en-13-yl) benzoateCHEMBL509227830337-19-4
Molecular Weight
630.7 g/mol
Molecular Formula
C33H42O12
Num Rotatable Bonds
6