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
- 8165
- Core Entity Id
- 12248
- Source Entity Count
- 1
- Preferred Name
- 7,9,10-trideacetyl-abeo-baccatin vi
- Name En
- Pubchem Id
- 101663486
- Smiles Canonical
- CC1C(CC2(C1C(C(C3(C(CC4C(C3C2OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O)O)C(C)(C)O)OC(=O)C
- Molecular Formula
- C31H42O11
- Molecular Weight
- 590.6660
- Inchikey
- FZOBMNCVFHZWAK-BPSOBFBOSA-N
- Inchi
- InChI=1S/C31H42O11/c1-15-19(40-16(2)32)13-30(28(4,5)38)22(15)23(35)25(36)29(6)20(34)12-21-31(14-39-21,42-17(3)33)24(29)26(30)41-27(37)18-10-8-7-9-11-18/h7-11,15,19-26,34-36,38H,12-14H2,1-6H3/t15-,19+,20+,21-,22?,23-,24+,25+,26+,29-,30+,31+/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H](C[C@@]2(C1[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]2OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O)O)C(C)(C)O)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.3802
- Num H Donors
- 4
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7,9,10-Trideacetyl-abeo-baccatin VI
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7,9,10-trideacetyl-abeo-baccatin vi
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7,9,10-trideacetyl-abeo-baccatin vi
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7,9,10-trideacetyl-abeo-baccatin vi
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012996
Tcmid
21586
Pub Chem
101663486
Tcmbank
TCMBANKIN003123
Etcm Ingredient
7,9,10-Trideacetyl-abeo-baccatin VI
Itcmdb Generated
ITX-INGREDIENT-D70806A8BD3B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H42O11/c1-15-19(40-16(2)32)13-30(28(4,5)38)22(15)23(35)25(36)29(6)20(34)12-21-31(14-39-21,42-17(3)33)24(29)26(30)41-27(37)18-10-8-7-9-11-18/h7-11,15,19-26,34-36,38H,12-14H2,1-6H3/t15-,19+,20+,21-,22?,23-,24+,25+,26+,29-,30+,31+/m1/s1
Mol Wt
590.6660000000003
Smiles
CC1C(CC2(C1C(C(C3(C(CC4C(C3C2OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O)O)C(C)(C)O)OC(=O)C
Mol Log P
1.3802
In Ch Ikey
FZOBMNCVFHZWAK-BPSOBFBOSA-N
Num Hdonors
4
Drug Likeness
0.289
Num Hacceptors
11
Isomeric Smiles
C[C@@H]1[C@H](C[C@@]2(C1[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]2OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O)O)C(C)(C)O)OC(=O)C
Canonical Smiles
CC1C(CC2(C1C(C(C3(C(CC4C(C3C2OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O)O)C(C)(C)O)OC(=O)C
Molecular Weight
588.260
Molecular Weight
590.7 g/mol
Molecular Formula
C31H40O11
Molecular Formula
C31H42O11
Molecular Formula
C31H42O11
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.792
Quantitative Estimate Of Drug Likeness（Qed）
0.223