Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21567
- Core Entity Id
- 27158
- Source Entity Count
- 1
- Preferred Name
- Holarrhenine
- Name En
- Pubchem Id
- 12310556
- Smiles Canonical
- CC1C2CCC3C2(CN1C)C(CC4C3CC=C5C4(CCC(C5)N(C)C)C)O
- Molecular Formula
- C24H40N2O
- Molecular Weight
- 372.5970
- Inchikey
- QESDNCVYXJTJRY-NFKVXLAQSA-N
- Inchi
- InChI=1S/C24H40N2O/c1-15-19-8-9-20-18-7-6-16-12-17(25(3)4)10-11-23(16,2)21(18)13-22(27)24(19,20)14-26(15)5/h6,15,17-22,27H,7-14H2,1-5H3/t15-,17-,18-,19+,20-,21-,22+,23-,24+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@H]2CC[C@@H]3[C@]2(CN1C)[C@@H](C[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)N(C)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.7804
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Holarrhenine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Holarrhenine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Holarrhenine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
holarrhenine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3beta,12beta)-3-(Dimethylamino)CON-5-enin-12-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3beta,12beta)-3-(Dimethylamino)CON-5-enin-12-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
12.BETA.-HYDROXYCONESSINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
12beta-Hydroxyconessine
Role
alias
Source
HERB_v2
Preferred
No
Name
561-22-8
Role
alias
Source
HERB_v2
Preferred
No
Name
561-22-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
CON-5-Enin-12-ol, 3-(dimethylamino)-, (3beta,12beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
CON-5-Enin-12-ol, 3-(dimethylamino)-, (3beta,12beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Holarrhenine [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Holarrhenine [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4994484
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4994484
Role
alias
Source
HERB_v2
Preferred
No
Name
T3M9HB3VDU
Role
alias
Source
HERB_v2
Preferred
No
Name
T3M9HB3VDU
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-T3M9HB3VDU
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-T3M9HB3VDU
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3beta,12beta)-3-(Dimethylamino)CON-5-enin-12-ol12.BETA.-HYDROXYCONESSINE12beta-Hydroxyconessine561-22-8CON-5-Enin-12-ol, 3-(dimethylamino)-, (3beta,12beta)-Holarrhenine [MI]SCHEMBL4994484T3M9HB3VDUUNII-T3M9HB3VDU
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029462
Npass
NPC300241
Tcmid
9583
Pub Chem
12310556
Tcmbank
TCMBANKIN001135
Etcm Ingredient
Holarrhenine
Itcmdb Generated
ITX-INGREDIENT-FFFF7B8A6860
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H40N2O/c1-15-19-8-9-20-18-7-6-16-12-17(25(3)4)10-11-23(16,2)21(18)13-22(27)24(19,20)14-26(15)5/h6,15,17-22,27H,7-14H2,1-5H3/t15-,17-,18-,19+,20-,21-,22+,23-,24+/m0/s1
Mol Wt
372.5970000000002
Smiles
CC1C2CCC3C2(CN1C)C(CC4C3CC=C5C4(CCC(C5)N(C)C)C)O
Mol Log P
3.780400000000003
In Ch Ikey
QESDNCVYXJTJRY-NFKVXLAQSA-N
Num Hdonors
1
Drug Likeness
0.71
Num Hacceptors
3
Isomeric Smiles
C[C@H]1[C@H]2CC[C@@H]3[C@]2(CN1C)[C@@H](C[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)N(C)C)C)O
Canonical Smiles
CC1C2CCC3C2(CN1C)C(CC4C3CC=C5C4(CCC(C5)N(C)C)C)O
Herb Alias Names
Holarrhenine [MI]12beta-HydroxyconessineUNII-T3M9HB3VDUT3M9HB3VDU561-22-8(3beta,12beta)-3-(Dimethylamino)CON-5-enin-12-olCON-5-Enin-12-ol, 3-(dimethylamino)-, (3beta,12beta)-SCHEMBL499448412.BETA.-HYDROXYCONESSINE
Molecular Weight
372.310
Molecular Weight
372.6 g/mol
Molecular Formula
C24H40N2O
Molecular Formula
C24H40N2O
Molecular Formula
C24H40N2O
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.903
Quantitative Estimate Of Drug Likeness（Qed）
0.710