Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39349
- Core Entity Id
- 72809
- Source Entity Count
- 1
- Preferred Name
- 1beta-acetylbaccatin iv
- Name En
- Pubchem Id
- 5315539
- Smiles Canonical
- CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C)OC(=O)C)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
- Molecular Formula
- C34H46O15
- Molecular Weight
- 694.7270
- Inchikey
- XLKZXPVMSVAIHO-JMBOANMHSA-N
- Inchi
- InChI=1S/C34H46O15/c1-15-23(43-16(2)35)13-34(49-22(8)41)30(47-20(6)39)28-32(11,24(44-17(3)36)12-25-33(28,14-42-25)48-21(7)40)29(46-19(5)38)27(45-18(4)37)26(15)31(34,9)10/h23-25,27-30H,12-14H2,1-11H3/t23-,24-,25+,27+,28-,29-,30-,32+,33-,34+/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)OC(=O)C)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.4337
- Num H Donors
- 0
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1beta-Acetylbaccatin IV
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1beta-acetylbaccatin iv
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1beta-acetylbaccatin iv
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1beta-acetylbaccatin iv
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1β-acetylbaccatin iv
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1β-acetylbaccatin iv
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002383
Npass
NPC311041
Tcmid
25189328
Pub Chem
5315539
Tcmbank
TCMBANKIN043114
Etcm Ingredient
1beta-Acetylbaccatin IV
Itcmdb Generated
ITX-INGREDIENT-456A23EE0295
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C34H46O15/c1-15-23(43-16(2)35)13-34(49-22(8)41)30(47-20(6)39)28-32(11,24(44-17(3)36)12-25-33(28,14-42-25)48-21(7)40)29(46-19(5)38)27(45-18(4)37)26(15)31(34,9)10/h23-25,27-30H,12-14H2,1-11H3/t23-,24-,25+,27+,28-,29-,30-,32+,33-,34+/m0/s1
Mol Wt
694.7270000000003
Smiles
CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C)OC(=O)C)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
Mol Log P
2.433700000000002
In Ch Ikey
XLKZXPVMSVAIHO-JMBOANMHSA-N
Reference
662
Num Hdonors
0
Drug Likeness
0.214
Num Hacceptors
15
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)OC(=O)C)OC(=O)C)(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)OC(=O)C)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
Molecular Weight
694.280
Molecular Formula
C34H46O15
Molecular Formula
C34H46O15
Molecular Formula
C34H46O15
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.044
Quantitative Estimate Of Drug Likeness（Qed）
0.214