Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39352
- Core Entity Id
- 72836
- Source Entity Count
- 1
- Preferred Name
- 1beta-dehydroxybaccatin iv
- Name En
- Pubchem Id
- 5316469
- Smiles Canonical
- CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)CC1OC(=O)C)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
- Molecular Formula
- C32H44O13
- Molecular Weight
- 636.6910
- Inchikey
- GHSKUVKACGPNGN-PIXBOFGYSA-N
- Inchi
- InChI=1S/C32H44O13/c1-14-22(40-15(2)33)11-21-26(42-17(4)35)28-31(10,23(41-16(3)34)12-24-32(28,13-39-24)45-20(7)38)29(44-19(6)37)27(43-18(5)36)25(14)30(21,8)9/h21-24,26-29H,11-13H2,1-10H3/t21-,22-,23-,24+,26+,27+,28-,29+,31+,32-/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)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.7480
- Num H Donors
- 0
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1beta-Dehydroxybaccatin IV
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1beta-dehydroxybaccatin iv
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1beta-dehydroxybaccatin iv
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1beta-dehydroxybaccatin iv
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1β-dehydroxybaccatin iv
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1β-dehydroxybaccatin iv
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002387
Npass
NPC303221
Tcmid
259374979
Pub Chem
5316469
Tcmbank
TCMBANKIN036974
Etcm Ingredient
1beta-Dehydroxybaccatin IV
Itcmdb Generated
ITX-INGREDIENT-D4C167D3320C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H44O13/c1-14-22(40-15(2)33)11-21-26(42-17(4)35)28-31(10,23(41-16(3)34)12-24-32(28,13-39-24)45-20(7)38)29(44-19(6)37)27(43-18(5)36)25(14)30(21,8)9/h21-24,26-29H,11-13H2,1-10H3/t21-,22-,23-,24+,26+,27+,28-,29+,31+,32-/m0/s1
Mol Wt
636.6910000000004
Smiles
CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)CC1OC(=O)C)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
Mol Log P
2.748000000000002
In Ch Ikey
GHSKUVKACGPNGN-PIXBOFGYSA-N
Mol2 Path
/TCM_database/2003_3d_all/2088.mol2
Reference
662
Num Hdonors
0
Drug Likeness
0.237
Num Hacceptors
13
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)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)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
Molecular Weight
636.280
Molecular Formula
C32H44O13
Molecular Formula
C32H44O13
Molecular Formula
C32H44O13
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.353
Quantitative Estimate Of Drug Likeness（Qed）
0.237