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
- 3813
- Core Entity Id
- 7426
- Source Entity Count
- 1
- Preferred Name
- 3alpha,3beta-carboxyvincoside lactam
- Name En
- Pubchem Id
- 102360331
- Smiles Canonical
- C=CC1C2CC3C4=C(CC(N3C(=O)C2=COC1OC5C(C(C(C(O5)CO)O)O)O)C(=O)O)C6=CC=CC=C6N4
- Molecular Formula
- C27H30N2O10
- Molecular Weight
- 542.5410
- Inchikey
- YUCVPZILWXKQCX-UKGWOYTASA-N
- Inchi
- InChI=1S/C27H30N2O10/c1-2-11-13-7-17-20-14(12-5-3-4-6-16(12)28-20)8-18(25(35)36)29(17)24(34)15(13)10-37-26(11)39-27-23(33)22(32)21(31)19(9-30)38-27/h2-6,10-11,13,17-19,21-23,26-28,30-33H,1,7-9H2,(H,35,36)/t11-,13+,17+,18+,19-,21-,22+,23-,26+,27+/m1/s1
- Isomeric Smiles
- C=C[C@@H]1[C@@H]2C[C@H]3C4=C(C[C@H](N3C(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)O)C6=CC=CC=C6N4
- Cas Id
- Ob Score
- Mol Logp
- -0.0743
- Num H Donors
- 6
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-alpha,3-beta-Carboxyvincoside lactam
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3alpha,3beta-carboxyvincoside lactam
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3alpha,3beta-carboxyvincoside lactam
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3
Role
alias
Source
HERB_v2
Preferred
No
Name
38495-77-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
38495-77-1
Role
alias
Source
HERB_v2
Preferred
No
Name
3|A,5|A-Tetrahydrodeoxycordifoline lactam
Role
alias
Source
itcmdb_public
Preferred
No
Name
A,5
Role
alias
Source
HERB_v2
Preferred
No
Name
A-Tetrahydrodeoxycordifoline lactam
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4442019
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4442019
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-alpha,3-beta-Carboxyvincoside lactam338495-77-13|A,5|A-Tetrahydrodeoxycordifoline lactamA,5A-Tetrahydrodeoxycordifoline lactamCHEMBL4442019
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007917
Npass
NPC84073
Tcmid
3186
Pub Chem
102360331
Etcm Ingredient
3-alpha,3-beta-Carboxyvincoside lactam
Itcmdb Generated
ITX-INGREDIENT-D99AF99A4867
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H30N2O10/c1-2-11-13-7-17-20-14(12-5-3-4-6-16(12)28-20)8-18(25(35)36)29(17)24(34)15(13)10-37-26(11)39-27-23(33)22(32)21(31)19(9-30)38-27/h2-6,10-11,13,17-19,21-23,26-28,30-33H,1,7-9H2,(H,35,36)/t11-,13+,17+,18+,19-,21-,22+,23-,26+,27+/m1/s1
Mol Wt
542.5410000000002
Mol Log P
-0.07429999999999909
In Ch Ikey
YUCVPZILWXKQCX-UKGWOYTASA-N
Num Hdonors
6
Drug Likeness
0.28
Num Hacceptors
9
Isomeric Smiles
C=C[C@@H]1[C@@H]2C[C@H]3C4=C(C[C@H](N3C(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)O)C6=CC=CC=C6N4
Canonical Smiles
C=CC1C2CC3C4=C(CC(N3C(=O)C2=COC1OC5C(C(C(C(O5)CO)O)O)O)C(=O)O)C6=CC=CC=C6N4
Herb Alias Names
CHEMBL44420193|A,5|A-Tetrahydrodeoxycordifoline lactam38495-77-1
Molecular Weight
542.190
Molecular Formula
C27H30N2O10
Molecular Formula
C27H30N2O10
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.959
Quantitative Estimate Of Drug Likeness（Qed）
0.280