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
- 39175
- Core Entity Id
- 71314
- Source Entity Count
- 1
- Preferred Name
- 19-hydroxy-13-oxobaccatin iii
- Name En
- Pubchem Id
- 5318305
- Smiles Canonical
- CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1=O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)CO)OC(=O)C
- Molecular Formula
- C31H36O12
- Molecular Weight
- 600.6170
- Inchikey
- ZHZHEIMQSMKZHA-KSGSGGQMSA-N
- Inchi
- InChI=1S/C31H36O12/c1-15-19(35)12-31(39)26(42-27(38)18-9-7-6-8-10-18)24-29(13-32,20(36)11-21-30(24,14-40-21)43-17(3)34)25(37)23(41-16(2)33)22(15)28(31,4)5/h6-10,20-21,23-24,26,32,36,39H,11-14H2,1-5H3/t20-,21+,23+,24-,26-,29+,30-,31+/m0/s1
- Isomeric Smiles
- CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(CC1=O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)CO)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.8332
- Num H Donors
- 3
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3200
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
19-hydroxy-13-oxobaccatin iii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
19-hydroxy-13-oxobaccatin iii
Role
preferred
Source
TCMBank
Preferred
Yes
Name
19-hydroxy-13-oxobaccatin iii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL505835
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL505835
Role
alias
Source
itcmdb_public
Preferred
No
Name
苏门答腊红豆杉; 苏门达腊红豆杉
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
Aliases
Additional names normalized into the restored final schema.
CHEMBL505835苏门答腊红豆杉; 苏门达腊红豆杉SU MEN DA LA HONG DOU SHANSumatran Yew
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002191
Npass
NPC219419
Tcmid
10557
Pub Chem
5318305
Tcmbank
TCMBANKIN008810TCMBANKIN054656
Itcmdb Generated
ITX-INGREDIENT-AE1DEB14BD91
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H36O12/c1-15-19(35)12-31(39)26(42-27(38)18-9-7-6-8-10-18)24-29(13-32,20(36)11-21-30(24,14-40-21)43-17(3)34)25(37)23(41-16(2)33)22(15)28(31,4)5/h6-10,20-21,23-24,26,32,36,39H,11-14H2,1-5H3/t20-,21+,23+,24-,26-,29+,30-,31+/m0/s1
Mol Wt
600.6170000000003
Smiles
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1=O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)CO)OC(=O)C
Mol Log P
0.8331999999999997
In Ch Ikey
ZHZHEIMQSMKZHA-KSGSGGQMSA-N
Tcm Name
苏门答腊红豆杉; 苏门达腊红豆杉
Tcm Name2
SU MEN DA LA HONG DOU SHAN
Mol2 Path
/TCM_database/2003_3d_all/4136.mol2
Reference
662, 4800
Num Hdonors
3
Tcm Name En
Sumatran Yew
Drug Likeness
0.32
Num Hacceptors
12
Isomeric Smiles
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(CC1=O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)CO)OC(=O)C
Canonical Smiles
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1=O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)CO)OC(=O)C
Herb Alias Names
CHEMBL505835
Molecular Weight
600.6 g/mol
Molecular Formula
C31H36O12
Molecular Formula
C31H36O12
Num Rotatable Bonds
5