Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18294
- Core Entity Id
- 23511
- Source Entity Count
- 1
- Preferred Name
- Epipachysandrine a
- Name En
- Pubchem Id
- 71367060
- Smiles Canonical
- CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4O)NC(=O)C5=CC=CC=C5)C)C)N(C)C
- Molecular Formula
- C30H46N2O2
- Molecular Weight
- 466.7100
- Inchikey
- CNUYQHVJXXHWTA-GHNVHIJPSA-N
- Inchi
- InChI=1S/C30H46N2O2/c1-19(32(4)5)22-13-14-23-21-11-12-25-27(33)26(31-28(34)20-9-7-6-8-10-20)16-18-30(25,3)24(21)15-17-29(22,23)2/h6-10,19,21-27,33H,11-18H2,1-5H3,(H,31,34)/t19-,21-,22+,23-,24-,25-,26-,27+,29+,30+/m0/s1
- Isomeric Smiles
- C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H]([C@@H]4O)NC(=O)C5=CC=CC=C5)C)C)N(C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.3648
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6280
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Epipachysandrine A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Epipachysandrine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Epipachysandrine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
epipachysandrine a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5874-19-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
5874-19-1
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90790281
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90790281
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-[(3beta,4beta,5alpha)-20-(Dimethylamino)-4-hydroxypregnan-3-yl]benzamide
Role
alias
Source
HERB_v2
Preferred
No
Name
N-[(3beta,4beta,5alpha)-20-(Dimethylamino)-4-hydroxypregnan-3-yl]benzamide
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5874-19-1DTXSID90790281N-[(3beta,4beta,5alpha)-20-(Dimethylamino)-4-hydroxypregnan-3-yl]benzamide
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025403
Tcmid
6995
Pub Chem
71367060
Tcmbank
TCMBANKIN032423
Etcm Ingredient
Epipachysandrine A
Itcmdb Generated
ITX-INGREDIENT-9CD5E8989CA3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H46N2O2/c1-19(32(4)5)22-13-14-23-21-11-12-25-27(33)26(31-28(34)20-9-7-6-8-10-20)16-18-30(25,3)24(21)15-17-29(22,23)2/h6-10,19,21-27,33H,11-18H2,1-5H3,(H,31,34)/t19-,21-,22+,23-,24-,25-,26-,27+,29+,30+/m0/s1
Mol Wt
466.7100000000002
Smiles
CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4O)NC(=O)C5=CC=CC=C5)C)C)N(C)C
Mol Log P
5.364800000000005
In Ch Ikey
CNUYQHVJXXHWTA-GHNVHIJPSA-N
Num Hdonors
2
Drug Likeness
0.628
Num Hacceptors
3
Isomeric Smiles
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H]([C@@H]4O)NC(=O)C5=CC=CC=C5)C)C)N(C)C
Canonical Smiles
CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4O)NC(=O)C5=CC=CC=C5)C)C)N(C)C
Herb Alias Names
5874-19-1DTXSID90790281N-[(3beta,4beta,5alpha)-20-(Dimethylamino)-4-hydroxypregnan-3-yl]benzamide
Molecular Weight
466.360
Molecular Weight
466.7 g/mol
Molecular Formula
C30H46N2O2
Molecular Formula
C30H46N2O2
Molecular Formula
C30H46N2O2
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.748
Quantitative Estimate Of Drug Likeness（Qed）
0.628