Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38413
- Core Entity Id
- 64504
- Source Entity Count
- 1
- Preferred Name
- 13-o-deacetyltaxumairolz
- Name En
- Pubchem Id
- 138114030
- Smiles Canonical
- CC1=C2C(C(C3(C(CC4C(C3C(C2(CC1O)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)COC(=O)C)O)O
- Molecular Formula
- C31H40O12
- Molecular Weight
- 604.6490
- Inchikey
- IZPGQOGNFFVNFT-UWMCGMQSSA-N
- Inchi
- InChI=1S/C31H40O12/c1-15-19(34)12-30(28(4,5)39)22(15)23(36)25(37)29(13-40-16(2)32)20(35)11-21-31(14-41-21,43-17(3)33)24(29)26(30)42-27(38)18-9-7-6-8-10-18/h6-10,19-21,23-26,34-37,39H,11-14H2,1-5H3/t19?,20?,21-,23?,24+,25?,26?,29+,30-,31-/m0/s1
- Isomeric Smiles
- CC1=C2C(C([C@]3([C@@H](C([C@@]2(CC1O)C(C)(C)O)OC(=O)C4=CC=CC=C4)[C@@]5(CO[C@H]5CC3O)OC(=O)C)COC(=O)C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.4168
- Num H Donors
- 5
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
13-O-Deacetyltaxumairol Z
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
13-o-deacetyltaxumairolz
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
13-o-deacetyltaxumairolz
Role
preferred
Source
TCMBank
Preferred
Yes
Name
13-o-deacetyltaxumairolz
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
13-O-Deacetyltaxumairol Z
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001277
Tcmid
4784
Pub Chem
138114030
Tcmbank
TCMBANKIN001718
Etcm Ingredient
13-O-Deacetyltaxumairol Z
Itcmdb Generated
ITX-INGREDIENT-CFEDF52BA6E3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H40O12/c1-15-19(34)12-30(28(4,5)39)22(15)23(36)25(37)29(13-40-16(2)32)20(35)11-21-31(14-41-21,43-17(3)33)24(29)26(30)42-27(38)18-9-7-6-8-10-18/h6-10,19-21,23-26,34-37,39H,11-14H2,1-5H3/t19?,20?,21-,23?,24+,25?,26?,29+,30-,31-/m0/s1
Mol Wt
604.6490000000003
Smiles
CC1=C2C(C(C3(C(CC4C(C3C(C2(CC1O)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)COC(=O)C)O)O
Mol Log P
0.416800000000001
In Ch Ikey
IZPGQOGNFFVNFT-UWMCGMQSSA-N
Num Hdonors
5
Drug Likeness
0.171
Num Hacceptors
12
Isomeric Smiles
CC1=C2C(C([C@]3([C@@H](C([C@@]2(CC1O)C(C)(C)O)OC(=O)C4=CC=CC=C4)[C@@]5(CO[C@H]5CC3O)OC(=O)C)COC(=O)C)O)O
Canonical Smiles
CC1=C2C(C(C3(C(CC4C(C3C(C2(CC1O)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)COC(=O)C)O)O
Molecular Weight
604.250
Molecular Weight
604.6 g/mol
Molecular Formula
C31H40O12
Molecular Formula
C31H40O12
Molecular Formula
C31H40O12
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.991
Quantitative Estimate Of Drug Likeness（Qed）
0.171