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: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11934
- Core Entity Id
- 16432
- Source Entity Count
- 1
- Preferred Name
- Baccatin vi
- Name En
- Pubchem Id
- 138113828
- Smiles Canonical
- CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
- Molecular Formula
- C37H46O14
- Molecular Weight
- 714.7610
- Inchikey
- UJFKTEIDORFVQS-SKNQRQHZSA-N
- Inchi
- InChI=1S/C37H46O14/c1-18-25(46-19(2)38)16-37(44)32(50-33(43)24-13-11-10-12-14-24)30-35(9,26(47-20(3)39)15-27-36(30,17-45-27)51-23(6)42)31(49-22(5)41)29(48-21(4)40)28(18)34(37,7)8/h10-14,25-27,29-32,44H,15-17H2,1-9H3/t25-,26-,27+,29+,30-,31-,32-,35+,36-,37+/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@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.1568
- Num H Donors
- 1
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2470
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Baccatin VI
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Baccatin vi
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Baccatin vi
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
baccatin vi
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,9,11,12,15-pentaacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo(11.3.1.03,10.04,7)heptadec-13-en-2-yl) benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
57672-79-4
Role
alias
Source
HERB_v2
Preferred
No
Name
57672-79-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761394
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761394
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0132559
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0132559
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-71263
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-71263
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N7527
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N7527
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,9,11,12,15-pentaacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,9,11,12,15-pentaacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo(11.3.1.03,10.04,7)heptadec-13-en-2-yl) benzoate57672-79-4AKOS040761394CS-0132559DA-71263HY-N7527[(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,9,11,12,15-pentaacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017486
Tcmid
2077
Pub Chem
13811382815378021
Tcmbank
TCMBANKIN024943
Etcm Ingredient
Baccatin VI
Itcmdb Generated
ITX-INGREDIENT-DCFEA1B6F536
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H46O14/c1-18-25(46-19(2)38)16-37(44)32(50-33(43)24-13-11-10-12-14-24)30-35(9,26(47-20(3)39)15-27-36(30,17-45-27)51-23(6)42)31(49-22(5)41)29(48-21(4)40)28(18)34(37,7)8/h10-14,25-27,29-32,44H,15-17H2,1-9H3/t25-,26-,27+,29+,30-,31-,32-,35+,36-,37+/m0/s1
Mol Wt
714.7610000000002
Smiles
CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
Mol Log P
3.156800000000001
In Ch Ikey
UJFKTEIDORFVQS-SKNQRQHZSA-N
Num Hdonors
1
Drug Likeness
0.247
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@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
Canonical Smiles
CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
Herb Alias Names
57672-79-4[(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,9,11,12,15-pentaacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate((1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,9,11,12,15-pentaacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo(11.3.1.03,10.04,7)heptadec-13-en-2-yl) benzoateHY-N7527AKOS040761394DA-71263CS-0132559
Molecular Weight
714.290
Molecular Weight
714.8 g/mol
Molecular Formula
C37H46O14
Molecular Formula
C37H46O14
Molecular Formula
C37H46O14
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.092
Quantitative Estimate Of Drug Likeness（Qed）
0.247