Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16741
- Core Entity Id
- 21778
- Source Entity Count
- 1
- Preferred Name
- Deoxygaudichaudione a
- Name En
- Pubchem Id
- 101389904
- Smiles Canonical
- CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=CC4CC5C3(O2)C(C4=O)(OC5(C)C)CC=C(C)C)CC=C(C)C)O)C
- Molecular Formula
- C33H40O6
- Molecular Weight
- 532.6770
- Inchikey
- RSEDLTQQPIAJFA-MVCZHFERSA-N
- Inchi
- InChI=1S/C33H40O6/c1-17(2)9-11-21-26(34)22(12-10-18(3)4)29-25(27(21)35)28(36)23-15-20-16-24-31(7,8)39-32(30(20)37,14-13-19(5)6)33(23,24)38-29/h9-10,13,15,20,24,34-35H,11-12,14,16H2,1-8H3/t20-,24+,32+,33-/m1/s1
- Isomeric Smiles
- CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C[C@@H]4C[C@@H]5[C@@]3(O2)[C@](C4=O)(OC5(C)C)CC=C(C)C)CC=C(C)C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 6.4782
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4080
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Deoxygaudichaudione a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Deoxygaudichaudione a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
deoxygaudichaudione a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023365
Npass
NPC188727
Tcmid
5174
Pub Chem
101389904
Tcmbank
TCMBANKIN040942
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C33H40O6/c1-17(2)9-11-21-26(34)22(12-10-18(3)4)29-25(27(21)35)28(36)23-15-20-16-24-31(7,8)39-32(30(20)37,14-13-19(5)6)33(23,24)38-29/h9-10,13,15,20,24,34-35H,11-12,14,16H2,1-8H3/t20-,24+,32+,33-/m1/s1
Mol Wt
532.6770000000004
Smiles
CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=CC4CC5C3(O2)C(C4=O)(OC5(C)C)CC=C(C)C)CC=C(C)C)O)C
Mol Log P
6.478200000000007
In Ch Ikey
RSEDLTQQPIAJFA-MVCZHFERSA-N
Mol2 Path
/TCM_database/2007_3d_all/05175.mol2
Reference
1583
Num Hdonors
2
Drug Likeness
0.408
Num Hacceptors
6
Isomeric Smiles
CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C[C@@H]4C[C@@H]5[C@@]3(O2)[C@](C4=O)(OC5(C)C)CC=C(C)C)CC=C(C)C)O)C
Canonical Smiles
CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=CC4CC5C3(O2)C(C4=O)(OC5(C)C)CC=C(C)C)CC=C(C)C)O)C
Molecular Weight
532.7 g/mol
Molecular Formula
C33H40O6
Molecular Formula
C33H40O6
Num Rotatable Bonds
6