Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9203
- Core Entity Id
- 13395
- Source Entity Count
- 1
- Preferred Name
- 9-o-benzoyl-9-de-o-acetyl-11(15-1)-abeo-baccatin vi
- Name En
- Pubchem Id
- 10078945
- Smiles Canonical
- CC1=C2C(C(C3(C(CC4C(C3C(C2(CC1OC(=O)C)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)OC(=O)C
- Molecular Formula
- C42H48O14
- Molecular Weight
- 776.8320
- Inchikey
- SUNYQYVMLQVSAM-QSXVJOPHSA-N
- Inchi
- InChI=1S/C42H48O14/c1-22-29(51-23(2)43)20-41(39(6,7)49)32(22)33(53-25(4)45)35(54-37(47)27-15-11-9-12-16-27)40(8)30(52-24(3)44)19-31-42(21-50-31,56-26(5)46)34(40)36(41)55-38(48)28-17-13-10-14-18-28/h9-18,29-31,33-36,49H,19-21H2,1-8H3/t29-,30-,31+,33+,34-,35-,36-,40+,41-,42-/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]1OC(=O)C)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.4507
- Num H Donors
- 1
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.2140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
9-O-Benzoyl-9-de-O-acetyl-11(15→1)-abeo-baccatin VI
Role
preferred
Source
TCMBank
Preferred
Yes
Name
9-o-benzoyl-9-de-o-acetyl-11(15-1)-abeo-baccatin vi
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
9-o-benzoyl-9-de-o-acetyl-11(15-1)-abeo-baccatin vi
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
杂交介质红豆杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZA JIAO JIE ZHI HONG DOU SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Media Yew (hybrid)
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
9-O-Benzoyl-9-de-O-acetyl-11(15→1)-abeo-baccatin VI杂交介质红豆杉ZA JIAO JIE ZHI HONG DOU SHANMedia Yew (hybrid)
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014151
Tcmid
223525201
Pub Chem
10078945
Tcmbank
TCMBANKIN003615
Itcmdb Generated
ITX-INGREDIENT-3EF0774C386E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C42H48O14/c1-22-29(51-23(2)43)20-41(39(6,7)49)32(22)33(53-25(4)45)35(54-37(47)27-15-11-9-12-16-27)40(8)30(52-24(3)44)19-31-42(21-50-31,56-26(5)46)34(40)36(41)55-38(48)28-17-13-10-14-18-28/h9-18,29-31,33-36,49H,19-21H2,1-8H3/t29-,30-,31+,33+,34-,35-,36-,40+,41-,42-/m0/s1
Mol Wt
776.8320000000002
Mol Log P
4.450700000000004
In Ch Ikey
SUNYQYVMLQVSAM-QSXVJOPHSA-N
Tcm Name
杂交介质红豆杉
Tcm Name2
ZA JIAO JIE ZHI HONG DOU SHAN
Mol2 Path
/TCM_database/2007_3d_all/02235.mol2
Reference
662
Num Hdonors
1
Tcm Name En
Media Yew (hybrid)
Drug Likeness
0.214
Num Hacceptors
14
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]1OC(=O)C)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)OC(=O)C
Canonical Smiles
CC1=C2C(C(C3(C(CC4C(C3C(C2(CC1OC(=O)C)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)OC(=O)C
Molecular Formula
C42H48O14
Num Rotatable Bonds
9