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
- 16851
- Core Entity Id
- 21899
- Source Entity Count
- 1
- Preferred Name
- Desoxycordifolinicacid
- Name En
- Pubchem Id
- 11341926
- Smiles Canonical
- C=CC1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)CC3=C4C(=CC(=N3)C(=O)O)C5=CC=CC=C5N4
- Molecular Formula
- C27H28N2O11
- Molecular Weight
- 556.5240
- Inchikey
- NZDJYDLHIUUXMC-RREXOCMZSA-N
- Inchi
- InChI=1S/C27H28N2O11/c1-2-11-13(7-17-20-14(8-18(28-17)25(36)37)12-5-3-4-6-16(12)29-20)15(24(34)35)10-38-26(11)40-27-23(33)22(32)21(31)19(9-30)39-27/h2-6,8,10-11,13,19,21-23,26-27,29-33H,1,7,9H2,(H,34,35)(H,36,37)/t11?,13?,19-,21-,22+,23-,26+,27+/m1/s1
- Isomeric Smiles
- C=CC1[C@@H](OC=C(C1CC2=C3C(=CC(=N2)C(=O)O)C4=CC=CC=C4N3)C(=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.5165
- Num H Donors
- 7
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Desoxycordifolinicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Desoxycordifolinicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
desoxycordifolinicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023495
Tcmid
5272
Pub Chem
11341926
Tcmbank
TCMBANKIN012373
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H28N2O11/c1-2-11-13(7-17-20-14(8-18(28-17)25(36)37)12-5-3-4-6-16(12)29-20)15(24(34)35)10-38-26(11)40-27-23(33)22(32)21(31)19(9-30)39-27/h2-6,8,10-11,13,19,21-23,26-27,29-33H,1,7,9H2,(H,34,35)(H,36,37)/t11?,13?,19-,21-,22+,23-,26+,27+/m1/s1
Mol Wt
556.5240000000003
Smiles
C=CC1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)CC3=C4C(=CC(=N3)C(=O)O)C5=CC=CC=C5N4
Mol Log P
0.5164999999999995
In Ch Ikey
NZDJYDLHIUUXMC-RREXOCMZSA-N
Num Hdonors
7
Drug Likeness
0.189
Num Hacceptors
10
Isomeric Smiles
C=CC1[C@@H](OC=C(C1CC2=C3C(=CC(=N2)C(=O)O)C4=CC=CC=C4N3)C(=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Canonical Smiles
C=CC1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)CC3=C4C(=CC(=N3)C(=O)O)C5=CC=CC=C5N4
Molecular Formula
C27H28N2O11
Molecular Formula
C27H28N2O11
Num Rotatable Bonds
8