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
- 13526
- Core Entity Id
- 18204
- Source Entity Count
- 1
- Preferred Name
- Camelliagenin d
- Name En
- Pubchem Id
- 12302289
- Smiles Canonical
- CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1O)O)CO)O)C)C)(C)C=O)O)C)C
- Molecular Formula
- C30H48O6
- Molecular Weight
- 504.7080
- Inchikey
- PADNECYMNLPKRN-JAGYOTNFSA-N
- Inchi
- InChI=1S/C30H48O6/c1-25(2)13-18-17-7-8-20-26(3)11-10-21(33)27(4,15-31)19(26)9-12-28(20,5)29(17,6)14-22(34)30(18,16-32)24(36)23(25)35/h7,15,18-24,32-36H,8-14,16H2,1-6H3/t18-,19+,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@H]([C@@H]5O)O)(C)C)CO)O)C)C)(C)C=O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.2327
- Num H Donors
- 5
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.2910
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Camelliagenin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Camelliagenin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Camelliagenin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
camelliagenin d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3I(2),4I(2),16I+/-,21I(2),22I+/-)-3,16,21,22,28-Pentahydroxyolean-12-en-23-al
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3I(2),4I(2),16I+/-,21I(2),22I+/-)-3,16,21,22,28-Pentahydroxyolean-12-en-23-al
Role
alias
Source
HERB_v2
Preferred
No
Name
25122-87-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
25122-87-6
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601175563
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601175563
Role
alias
Source
itcmdb_public
Preferred
No
Name
Camelliagenin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
camelliagenin e
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,4S,4Ar,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-3,8,9,10-tetrahydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
15399-41-4
Role
alias
Source
HERB_v2
Preferred
No
Name
3,8,9,10-tetrahydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
3b,16a,21b,22a,28-Pentahydroxy-12-oleanen-23-al
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:168063
Role
alias
Source
itcmdb_public
Preferred
No
Name
Theasapogenol E
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3I(2),4I(2),16I+/-,21I(2),22I+/-)-3,16,21,22,28-Pentahydroxyolean-12-en-23-al25122-87-6DTXSID601175563Camelliagenin e(3S,4S,4Ar,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-3,8,9,10-tetrahydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde15399-41-43,8,9,10-tetrahydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde3b,16a,21b,22a,28-Pentahydroxy-12-oleanen-23-alCHEBI:168063Theasapogenol E
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019462HBIN019463
Npass
NPC151379
Tcmid
30333034
Pub Chem
123022891230228812302290
Tcmbank
TCMBANKIN022621TCMBANKIN026635
Etcm Ingredient
Camelliagenin D
Itcmdb Generated
ITX-INGREDIENT-1D298AEEA882
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H48O6/c1-25(2)13-18-17-7-8-20-26(3)11-10-21(33)27(4,15-31)19(26)9-12-28(20,5)29(17,6)14-22(34)30(18,16-32)24(36)23(25)35/h7,15,18-24,32-36H,8-14,16H2,1-6H3/t18-,19+,20+,21-,22+,23-,24-,26-,27+,28+,29+,30-/m0/s1
Mol Wt
504.7080000000003
Smiles
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1O)O)CO)O)C)C)(C)C=O)O)C)C
Mol Log P
3.232700000000003
In Ch Ikey
PADNECYMNLPKRN-JAGYOTNFSA-N
Num Hdonors
5
Drug Likeness
0.291
Num Hacceptors
6
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@H]([C@@H]5O)O)(C)C)CO)O)C)C)(C)C=O)O
Canonical Smiles
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1O)O)CO)O)C)C)(C)C=O)O)C)C
Herb Alias Names
25122-87-6DTXSID601175563(3I(2),4I(2),16I+/-,21I(2),22I+/-)-3,16,21,22,28-Pentahydroxyolean-12-en-23-al
Molecular Weight
504.350
Molecular Weight
504.7 g/mol
Molecular Formula
C30H48O6
Molecular Formula
C30H48O6
Molecular Formula
C30H48O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.414
Quantitative Estimate Of Drug Likeness（Qed）
0.291