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
- 38326
- Core Entity Id
- 63792
- Source Entity Count
- 1
- Preferred Name
- 13-deacetylcanadensene
- Name En
- Pubchem Id
- 6325024
- Smiles Canonical
- CC1=C2C(C(=C(C(CC(C(=CC(C(C2(C)C)CC1O)OC(=O)C)CO)O)OC(=O)C)C)OC(=O)C)OC(=O)C
- Molecular Formula
- C28H40O11
- Molecular Weight
- 552.6170
- Inchikey
- KSZOOYZKDSXGIR-CHNIUSETSA-N
- Inchi
- InChI=1S/C28H40O11/c1-13-21(34)10-20-24(37-16(4)31)9-19(12-29)22(35)11-23(36-15(3)30)14(2)26(38-17(5)32)27(39-18(6)33)25(13)28(20,7)8/h9,20-24,27,29,34-35H,10-12H2,1-8H3/b19-9+,26-14+/t20-,21-,22-,23+,24-,27+/m0/s1
- Isomeric Smiles
- CC1=C2[C@H](/C(=C(\[C@@H](C[C@@H](/C(=C/[C@@H]([C@@H](C2(C)C)C[C@@H]1O)OC(=O)C)/CO)O)OC(=O)C)/C)/OC(=O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.0254
- Num H Donors
- 3
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2590
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
13-Deacetylcanadensene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
13-deacetylcanadensene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
13-deacetylcanadensene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
13-deacetylcanadensene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001161
Npass
NPC157460
Tcmid
4734
Pub Chem
6325024
Tcmbank
TCMBANKIN012709
Etcm Ingredient
13-Deacetylcanadensene
Itcmdb Generated
ITX-INGREDIENT-35BB983783C2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H40O11/c1-13-21(34)10-20-24(37-16(4)31)9-19(12-29)22(35)11-23(36-15(3)30)14(2)26(38-17(5)32)27(39-18(6)33)25(13)28(20,7)8/h9,20-24,27,29,34-35H,10-12H2,1-8H3/b19-9+,26-14+/t20-,21-,22-,23+,24-,27+/m0/s1
Mol Wt
552.6170000000003
Smiles
CC1=C2C(C(=C(C(CC(C(=CC(C(C2(C)C)CC1O)OC(=O)C)CO)O)OC(=O)C)C)OC(=O)C)OC(=O)C
Mol Log P
2.025399999999999
In Ch Ikey
KSZOOYZKDSXGIR-CHNIUSETSA-N
Num Hdonors
3
Drug Likeness
0.259
Num Hacceptors
11
Isomeric Smiles
CC1=C2[C@H](/C(=C(\[C@@H](C[C@@H](/C(=C/[C@@H]([C@@H](C2(C)C)C[C@@H]1O)OC(=O)C)/CO)O)OC(=O)C)/C)/OC(=O)C)OC(=O)C
Canonical Smiles
CC1=C2C(C(=C(C(CC(C(=CC(C(C2(C)C)CC1O)OC(=O)C)CO)O)OC(=O)C)C)OC(=O)C)OC(=O)C
Molecular Weight
552.260
Molecular Formula
C28H40O11
Molecular Formula
C28H40O11
Molecular Formula
C28H40O11
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.995
Quantitative Estimate Of Drug Likeness（Qed）
0.259