Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32154
- Core Entity Id
- 38929
- Source Entity Count
- 1
- Preferred Name
- Rubijervine
- Name En
- Pubchem Id
- 253295
- Smiles Canonical
- CC1CCC2C(C3C(N2C1)CC4C3(C(CC5C4CC=C6C5(CCC(C6)O)C)O)C)C
- Molecular Formula
- C27H43NO2
- Molecular Weight
- 413.6460
- Inchikey
- AANKDJLVHZQCFG-KVHNBARJSA-N
- Inchi
- InChI=1S/C27H43NO2/c1-15-5-8-22-16(2)25-23(28(22)14-15)12-21-19-7-6-17-11-18(29)9-10-26(17,3)20(19)13-24(30)27(21,25)4/h6,15-16,18-25,29-30H,5,7-14H2,1-4H3/t15-,16+,18-,19+,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1
- Isomeric Smiles
- C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3([C@H](C[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)O)C)C
- Cas Id
- 79-58-3
- Ob Score
- Mol Logp
- 4.6258
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5690
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rubijervine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rubijervine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rubijervine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
rubijervine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
79-58-3
Role
alias
Source
HERB_v2
Preferred
No
Name
79-58-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-76026
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC76026
Role
alias
Source
HERB_v2
Preferred
No
Name
R55TZ5WMAQ
Role
alias
Source
HERB_v2
Preferred
No
Name
R55TZ5WMAQ
Role
alias
Source
itcmdb_public
Preferred
No
Name
RUBIJERVINE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
RUBIJERVINE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rubigervine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rubigervine
Role
alias
Source
HERB_v2
Preferred
No
Name
Rubijervin
Role
alias
Source
HERB_v2
Preferred
No
Name
Rubijervin
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-R55TZ5WMAQ
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-R55TZ5WMAQ
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
79-58-3NSC-76026NSC76026R55TZ5WMAQRUBIJERVINE [MI]RubigervineRubijervinUNII-R55TZ5WMAQ
Cross References
Trusted external identifiers retained for this final record.
Cas
79-58-3
Herb
HBIN042582
Npass
NPC46981
Tcmid
19015
Tcm Id
1064
Pub Chem
253295
Tcmbank
TCMBANKIN011398
Etcm Ingredient
Rubijervine
Itcmdb Generated
ITX-INGREDIENT-1EEB8C1643A5
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H43NO2/c1-15-5-8-22-16(2)25-23(28(22)14-15)12-21-19-7-6-17-11-18(29)9-10-26(17,3)20(19)13-24(30)27(21,25)4/h6,15-16,18-25,29-30H,5,7-14H2,1-4H3/t15-,16+,18-,19+,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1
Mol Wt
413.6460000000002
Cas Id
79-58-3
Smiles
CC1CCC2C(C3C(N2C1)CC4C3(C(CC5C4CC=C6C5(CCC(C6)O)C)O)C)C
Mol Log P
4.625800000000004
In Ch Ikey
AANKDJLVHZQCFG-KVHNBARJSA-N
Num Hdonors
2
Drug Likeness
0.569
Num Hacceptors
3
Isomeric Smiles
C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3([C@H](C[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)O)C)C
Canonical Smiles
CC1CCC2C(C3C(N2C1)CC4C3(C(CC5C4CC=C6C5(CCC(C6)O)C)O)C)C
Herb Alias Names
RubigervineRubijervin79-58-3UNII-R55TZ5WMAQR55TZ5WMAQNSC76026RUBIJERVINE [MI]NSC 76026NSC-76026
Molecular Weight
413.330
Molecular Weight
413.64
Molecular Formula
C27H43NO2
Molecular Formula
C27H43NO2
Molecular Formula
C27H43NO2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.919
Quantitative Estimate Of Drug Likeness（Qed）
0.569