Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13524
- Core Entity Id
- 18201
- Source Entity Count
- 1
- Preferred Name
- Camelliagenin b
- Name En
- Pubchem Id
- 10051197
- Smiles Canonical
- CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1)O)CO)O)C)C)(C)C=O)O)C)C
- Molecular Formula
- C30H48O5
- Molecular Weight
- 488.7090
- Inchikey
- RJEBVLDZINEMCO-CUCCWGAISA-N
- Inchi
- InChI=1S/C30H48O5/c1-25(2)13-19-18-7-8-21-26(3)11-10-22(33)27(4,16-31)20(26)9-12-28(21,5)29(18,6)15-24(35)30(19,17-32)23(34)14-25/h7,16,19-24,32-35H,8-15,17H2,1-6H3/t19-,20+,21+,22-,23-,24+,26-,27-,28+,29+,30+/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(C[C@@H]5O)(C)C)CO)O)C)C)(C)C=O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.2619
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Camelliagenin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Camelliagenin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Camelliagenin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
camelliagenin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3I(2),4I+/-,16I+/-,22I+/-)-3,16,22,28-Tetrahydroxyolean-12-en-23-al
Role
alias
Source
HERB_v2
Preferred
No
Name
(3I(2),4I+/-,16I+/-,22I+/-)-3,16,22,28-Tetrahydroxyolean-12-en-23-al
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:190336
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:190336
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID501202751
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID501202751
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3I(2),4I+/-,16I+/-,22I+/-)-3,16,22,28-Tetrahydroxyolean-12-en-23-alCHEBI:190336DTXSID501202751
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019460
Tcmid
3031
Pub Chem
1005119712302285
Tcmbank
TCMBANKIN028212
Etcm Ingredient
Camelliagenin B
Itcmdb Generated
ITX-INGREDIENT-A06EC3A5CE38
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H48O5/c1-25(2)13-19-18-7-8-21-26(3)11-10-22(33)27(4,16-31)20(26)9-12-28(21,5)29(18,6)15-24(35)30(19,17-32)23(34)14-25/h7,16,19-24,32-35H,8-15,17H2,1-6H3/t19-,20+,21+,22-,23-,24+,26-,27-,28+,29+,30+/m0/s1
Mol Wt
488.7090000000003
Smiles
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1)O)CO)O)C)C)(C)C=O)O)C)C
Mol Log P
4.261900000000005
In Ch Ikey
RJEBVLDZINEMCO-CUCCWGAISA-N
Num Hdonors
4
Drug Likeness
0.344
Num Hacceptors
5
Isomeric Smiles
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(C[C@@H]5O)(C)C)CO)O)C)C)(C)C=O)O
Canonical Smiles
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1)O)CO)O)C)C)(C)C=O)O)C)C
Herb Alias Names
CHEBI:190336DTXSID501202751(3I(2),4I+/-,16I+/-,22I+/-)-3,16,22,28-Tetrahydroxyolean-12-en-23-al
Molecular Weight
488.350
Molecular Weight
488.7 g/mol
Molecular Formula
C30H48O5
Molecular Formula
C30H48O5
Molecular Formula
C30H48O5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.576
Quantitative Estimate Of Drug Likeness（Qed）
0.344