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
- 8137
- Core Entity Id
- 12217
- Source Entity Count
- 1
- Preferred Name
- 7,9,10-deacetylbaccatin vi
- Name En
- Pubchem Id
- 54742989
- 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)O)C)O)O
- Molecular Formula
- C31H40O11
- Molecular Weight
- 588.6500
- Inchikey
- YLAVPGTYTCSGNI-ZIKNLJKNSA-N
- Inchi
- InChI=1S/C31H40O11/c1-15-19(40-16(2)32)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,25(36)23(35)22(15)28(31,4)5)20(34)12-21-30(24,14-39-21)42-17(3)33/h7-11,19-21,23-26,34-36,38H,12-14H2,1-6H3/t19?,20-,21?,23+,24?,25-,26?,29+,30-,31+/m0/s1
- Isomeric Smiles
- CC1=C2[C@H]([C@@H]([C@@]3([C@H](CC4[C@](C3C([C@@](C2(C)C)(CC1OC(=O)C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.4444
- Num H Donors
- 4
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2280
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7,9,10-Deacetylbaccatin VI
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7,9,10-deacetylbaccatin vi
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7,9,10-deacetylbaccatin vi
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7,9,10-deacetylbaccatin vi
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012995
Npass
NPC175014
Tcmid
4724
Pub Chem
54742989
Tcmbank
TCMBANKIN031023
Etcm Ingredient
7,9,10-Deacetylbaccatin VI
Itcmdb Generated
ITX-INGREDIENT-EEB4734B1C38
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H40O11/c1-15-19(40-16(2)32)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,25(36)23(35)22(15)28(31,4)5)20(34)12-21-30(24,14-39-21)42-17(3)33/h7-11,19-21,23-26,34-36,38H,12-14H2,1-6H3/t19?,20-,21?,23+,24?,25-,26?,29+,30-,31+/m0/s1
Mol Wt
588.6500000000004
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)O)C)O)O
Mol Log P
1.4444
In Ch Ikey
YLAVPGTYTCSGNI-ZIKNLJKNSA-N
Num Hdonors
4
Drug Likeness
0.228
Num Hacceptors
11
Isomeric Smiles
CC1=C2[C@H]([C@@H]([C@@]3([C@H](CC4[C@](C3C([C@@](C2(C)C)(CC1OC(=O)C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O)O
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)O)C)O)O
Molecular Weight
588.260
Molecular Formula
C31H40O11
Molecular Formula
C31H40O11
Molecular Formula
C31H40O11
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.527
Quantitative Estimate Of Drug Likeness（Qed）
0.228