Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 2Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39351
- Core Entity Id
- 72825
- Source Entity Count
- 1
- Preferred Name
- 1beta-dehydroxy-4alpha-deacetylbaccatin iv
- Name En
- Pubchem Id
- 5316471
- Smiles Canonical
- CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)CC1OC(=O)C)OC(=O)C)(CO4)O)OC(=O)C)C)OC(=O)C)OC(=O)C
- Molecular Formula
- C30H42O12
- Molecular Weight
- 594.6540
- Inchikey
- BIDLYGKKXKMZLW-QBTYGAHZSA-N
- Inchi
- InChI=1S/C30H42O12/c1-13-20(38-14(2)31)10-19-24(40-16(4)33)26-29(9,21(39-15(3)32)11-22-30(26,36)12-37-22)27(42-18(6)35)25(41-17(5)34)23(13)28(19,7)8/h19-22,24-27,36H,10-12H2,1-9H3/t19-,20-,21-,22+,24+,25+,26-,27-,29+,30-/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@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)(CO4)O)OC(=O)C)C)OC(=O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.1772
- Num H Donors
- 1
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1beta-Dehydroxy-4alpha-deacetylbaccatin IV
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1beta-dehydroxy-4alpha-deacetylbaccatin iv
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1beta-dehydroxy-4alpha-deacetylbaccatin iv
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1beta-dehydroxy-4alpha-deacetylbaccatin iv
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1β-dehydroxy-4α-deacetylbaccatin iv
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1β-dehydroxy-4α-deacetylbaccatin iv
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002386
Npass
NPC259024
Tcmid
259354983
Pub Chem
5316471
Tcmbank
TCMBANKIN039058
Etcm Ingredient
1beta-Dehydroxy-4alpha-deacetylbaccatin IV
Itcmdb Generated
ITX-INGREDIENT-ABA10A0BEF49
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H42O12/c1-13-20(38-14(2)31)10-19-24(40-16(4)33)26-29(9,21(39-15(3)32)11-22-30(26,36)12-37-22)27(42-18(6)35)25(41-17(5)34)23(13)28(19,7)8/h19-22,24-27,36H,10-12H2,1-9H3/t19-,20-,21-,22+,24+,25+,26-,27-,29+,30-/m0/s1
Mol Wt
594.6540000000003
Smiles
CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)CC1OC(=O)C)OC(=O)C)(CO4)O)OC(=O)C)C)OC(=O)C)OC(=O)C
Mol Log P
2.1772
In Ch Ikey
BIDLYGKKXKMZLW-QBTYGAHZSA-N
Mol2 Path
/TCM_database/2003_3d_all/2090.mol2
Reference
662
Num Hdonors
1
Drug Likeness
0.281
Num Hacceptors
12
Isomeric Smiles
CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)(CO4)O)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)(CO4)O)OC(=O)C)C)OC(=O)C)OC(=O)C
Molecular Weight
594.270
Molecular Formula
C30H42O12
Molecular Formula
C30H42O12
Molecular Formula
C30H42O12
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.366
Quantitative Estimate Of Drug Likeness（Qed）
0.281