Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1756
- Core Entity Id
- 5141
- Source Entity Count
- 1
- Preferred Name
- 2-deacetoxy-7,9-dideacetyltaxinine j
- Name En
- Pubchem Id
- 5316328
- Smiles Canonical
- CC1=C2C(C(C3(C(CC(C2(C)C)CC1OC(=O)C)C(=C)C(CC3O)OC(=O)C=CC4=CC=CC=C4)C)O)OC(=O)C
- Molecular Formula
- C33H42O8
- Molecular Weight
- 566.6910
- Inchikey
- SZGBZZQICXWUTP-GODRMHBCSA-N
- Inchi
- InChI=1S/C33H42O8/c1-18-24-15-23-16-25(39-20(3)34)19(2)29(32(23,5)6)30(40-21(4)35)31(38)33(24,7)27(36)17-26(18)41-28(37)14-13-22-11-9-8-10-12-22/h8-14,23-27,30-31,36,38H,1,15-17H2,2-7H3/b14-13+/t23?,24-,25+,26+,27+,30-,31+,33+/m1/s1
- Isomeric Smiles
- CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3CC(C2(C)C)C[C@@H]1OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)O)C)O)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.5455
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Deacetoxy-7,9-dideacetyltaxinine J
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-deacetoxy-7,9-dideacetyltaxinine j
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-deacetoxy-7,9-dideacetyltaxinine j
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-deacetoxy-7,9-dideacetyltaxinine j
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005493
Npass
NPC147253
Tcmid
4704
Pub Chem
5316328
Tcmbank
TCMBANKIN002534
Etcm Ingredient
2-Deacetoxy-7,9-dideacetyltaxinine J
Itcmdb Generated
ITX-INGREDIENT-44FD3F2F1761
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C33H42O8/c1-18-24-15-23-16-25(39-20(3)34)19(2)29(32(23,5)6)30(40-21(4)35)31(38)33(24,7)27(36)17-26(18)41-28(37)14-13-22-11-9-8-10-12-22/h8-14,23-27,30-31,36,38H,1,15-17H2,2-7H3/b14-13+/t23?,24-,25+,26+,27+,30-,31+,33+/m1/s1
Mol Wt
566.6910000000001
Smiles
CC1=C2C(C(C3(C(CC(C2(C)C)CC1OC(=O)C)C(=C)C(CC3O)OC(=O)C=CC4=CC=CC=C4)C)O)OC(=O)C
Mol Log P
4.545500000000006
In Ch Ikey
SZGBZZQICXWUTP-GODRMHBCSA-N
Num Hdonors
2
Drug Likeness
0.231
Num Hacceptors
8
Isomeric Smiles
CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3CC(C2(C)C)C[C@@H]1OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)O)C)O)OC(=O)C
Canonical Smiles
CC1=C2C(C(C3(C(CC(C2(C)C)CC1OC(=O)C)C(=C)C(CC3O)OC(=O)C=CC4=CC=CC=C4)C)O)OC(=O)C
Molecular Weight
566.290
Molecular Formula
C33H42O8
Molecular Formula
C33H42O8
Molecular Formula
C33H42O8
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.987
Quantitative Estimate Of Drug Likeness（Qed）
0.231