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: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8172
- Core Entity Id
- 12256
- Source Entity Count
- 1
- Preferred Name
- 7,9-diacetyltaxayuntin
- Name En
- Pubchem Id
- 5316627
- Smiles Canonical
- CC1=C2C(C(C3(C(CC4C(C3C(C2(CC1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)O)C)O)OC(=O)C5=CC=CC=C5
- Molecular Formula
- C31H40O11
- Molecular Weight
- 588.6500
- Inchikey
- JVNBUTMHGUDQKH-WZSFEZERSA-N
- Inchi
- InChI=1S/C31H40O11/c1-15-19(34)13-30(28(4,5)38)22(15)23(41-27(37)18-10-8-7-9-11-18)25(36)29(6)20(35)12-21-31(14-39-21,42-17(3)33)24(29)26(30)40-16(2)32/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](C[C@@H]4[C@](C3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)O)C)O)OC(=O)C5=CC=CC=C5
- Cas Id
- Ob Score
- Mol Logp
- 1.4444
- Num H Donors
- 4
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7,9-Diacetyltaxayuntin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7,9-Diacetyltaxayuntin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7,9-diacetyltaxayuntin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7,9-diacetyltaxayuntin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7,9-diacetyltaxayuntin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013003
Npass
NPC150307
Tcmid
5347
Sym Map
SMIT15014
Pub Chem
5316627
Tcmbank
TCMBANKIN005259
Etcm Ingredient
7,9-Diacetyltaxayuntin
Itcmdb Generated
ITX-INGREDIENT-7A3B21E38C76
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C31H40O11/c1-15-19(34)13-30(28(4,5)38)22(15)23(41-27(37)18-10-8-7-9-11-18)25(36)29(6)20(35)12-21-31(14-39-21,42-17(3)33)24(29)26(30)40-16(2)32/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
588.6500000000003
Smiles
CC1=C2C(C(C3(C(CC4C(C3C(C2(CC1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)O)C)O)OC(=O)C5=CC=CC=C5
Mol Log P
1.444400000000001
Version
v1,v2
In Ch Ikey
JVNBUTMHGUDQKH-WZSFEZERSA-N
Suppress
0
Num Hdonors
4
Drug Likeness
0.223
Num Hacceptors
11
Isomeric Smiles
CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)O)C)O)OC(=O)C5=CC=CC=C5
Canonical Smiles
CC1=C2C(C(C3(C(CC4C(C3C(C2(CC1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)O)C)O)OC(=O)C5=CC=CC=C5
Molecular Weight
588.260
Molecule Formula
C31H40O11
Molecular Formula
C31H40O11
Molecular Formula
C31H40O11
Molecular Formula
C31H40O11
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.937
Quantitative Estimate Of Drug Likeness（Qed）
0.223