Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39421
- Core Entity Id
- 73448
- Source Entity Count
- 1
- Preferred Name
- 1-dehydroxybaccatin
- Name En
- Pubchem Id
- 101225011
- Smiles Canonical
- CC1=C2C(CC3(C(CC(C2(C)C)CC1OC(=O)C)C4COC4CC3OC(=O)C)C)OC(=O)C
- Molecular Formula
- C26H38O7
- Molecular Weight
- 462.5830
- Inchikey
- AUWWFUOAWWTZSF-ODLXYMIMSA-N
- Inchi
- InChI=1S/C26H38O7/c1-13-20(31-14(2)27)9-17-8-19-18-12-30-21(18)10-23(33-16(4)29)26(19,7)11-22(32-15(3)28)24(13)25(17,5)6/h17-23H,8-12H2,1-7H3/t17-,18+,19-,20+,21-,22+,23+,26-/m1/s1
- Isomeric Smiles
- CC1=C2[C@H](C[C@@]3([C@H](C[C@@H](C2(C)C)C[C@@H]1OC(=O)C)[C@@H]4CO[C@@H]4C[C@@H]3OC(=O)C)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.9791
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3560
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-Dehydroxybaccatin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-dehydroxybaccatin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-dehydroxybaccatin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-dehydroxybaccatin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002472
Tcmid
25938
Pub Chem
101225011
Tcmbank
TCMBANKIN046716
Etcm Ingredient
1-Dehydroxybaccatin
Itcmdb Generated
ITX-INGREDIENT-6E5B9E93F75D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H38O7/c1-13-20(31-14(2)27)9-17-8-19-18-12-30-21(18)10-23(33-16(4)29)26(19,7)11-22(32-15(3)28)24(13)25(17,5)6/h17-23H,8-12H2,1-7H3/t17-,18+,19-,20+,21-,22+,23+,26-/m1/s1
Mol Wt
462.5830000000003
Smiles
CC1=C2C(CC3(C(CC(C2(C)C)CC1OC(=O)C)C4COC4CC3OC(=O)C)C)OC(=O)C
Mol Log P
3.979100000000003
In Ch Ikey
AUWWFUOAWWTZSF-ODLXYMIMSA-N
Mol2 Path
/TCM_database/2003_3d_all/2087.mol2
Reference
139
Num Hdonors
0
Drug Likeness
0.356
Num Hacceptors
7
Isomeric Smiles
CC1=C2[C@H](C[C@@]3([C@H](C[C@@H](C2(C)C)C[C@@H]1OC(=O)C)[C@@H]4CO[C@@H]4C[C@@H]3OC(=O)C)C)OC(=O)C
Canonical Smiles
CC1=C2C(CC3(C(CC(C2(C)C)CC1OC(=O)C)C4COC4CC3OC(=O)C)C)OC(=O)C
Molecular Weight
698.290
Molecular Weight
462.6 g/mol
Molecular Formula
C37H46O13
Molecular Formula
C26H38O7
Molecular Formula
C26H38O7
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.252
Quantitative Estimate Of Drug Likeness（Qed）
0.228