Relationship Network
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Herb: 11Ingredient: 1Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28362
- Core Entity Id
- 34710
- Source Entity Count
- 1
- Preferred Name
- Oleanane
- Name En
- Pubchem Id
- 9548717
- Smiles Canonical
- CC1(CCC2(CCC3(C(C2C1)CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C)C
- Molecular Formula
- C30H52
- Molecular Weight
- 412.7460
- Inchikey
- VCNKUCWWHVTTBY-KQCVGMHHSA-N
- Inchi
- InChI=1S/C30H52/c1-25(2)16-17-27(5)18-19-29(7)21(22(27)20-25)10-11-24-28(6)14-9-13-26(3,4)23(28)12-15-30(24,29)8/h21-24H,9-20H2,1-8H3/t21-,22+,23+,24-,27-,28+,29-,30-/m1/s1
- Isomeric Smiles
- C[C@@]12CC[C@@]3([C@@H]([C@@H]1CC(CC2)(C)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C
- Cas Id
- 471-67-0
- Ob Score
- 6.6907
- Mol Logp
- 9.2780
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Oleanane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Oleanane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oleanane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
oleanane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
oleanane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(4AR-(4A.ALPHA.,6A.BETA.,6B.ALPHA.,8A.BETA.,12A.ALPHA.,12B.BETA.,14A.ALPHA.,14B.ALPHA.))-DOCOSAHYDRO-2,2,4A,6A,6B,9,9,12A-OCTAMETHYLPICENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4AR-(4A.ALPHA.,6A.BETA.,6B.ALPHA.,8A.BETA.,12A.ALPHA.,12B.BETA.,14A.ALPHA.,14B.ALPHA.))-DOCOSAHYDRO-2,2,4A,6A,6B,9,9,12A-OCTAMETHYLPICENE
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aS,6aR,6aR,6bR,8aR,12aS,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aS,6aR,6aR,6bR,8aR,12aS,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene
Role
alias
Source
HERB_v2
Preferred
No
Name
18beta(H)-OLEANANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
18beta(H)-OLEANANE
Role
alias
Source
HERB_v2
Preferred
No
Name
471-67-0
Role
alias
Source
HERB_v2
Preferred
No
Name
471-67-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
CB9Y4447CP
Role
alias
Source
itcmdb_public
Preferred
No
Name
CB9Y4447CP
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:36481
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:36481
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00872582
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00872582
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oleanane
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-CB9Y4447CP
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-CB9Y4447CP
Role
alias
Source
HERB_v2
Preferred
No
Name
18alpha-oleanane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
18α-oleanane;oleanane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(18I+/-)-Oleanane
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene
Role
alias
Source
HERB_v2
Preferred
No
Name
30759-92-3
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301019528
Role
alias
Source
HERB_v2
Preferred
No
Name
VCNKUCWWHVTTBY-UFBHZMJMSA-N
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4AR-(4A.ALPHA.,6A.BETA.,6B.ALPHA.,8A.BETA.,12A.ALPHA.,12B.BETA.,14A.ALPHA.,14B.ALPHA.))-DOCOSAHYDRO-2,2,4A,6A,6B,9,9,12A-OCTAMETHYLPICENE(4aS,6aR,6aR,6bR,8aR,12aS,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene18beta(H)-OLEANANE471-67-0CB9Y4447CPCHEBI:36481DTXSID00872582UNII-CB9Y4447CP18alpha-oleanane18α-oleanane;oleanane(18I+/-)-Oleanane(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene30759-92-3DTXSID301019528VCNKUCWWHVTTBY-UFBHZMJMSA-N
Cross References
Trusted external identifiers retained for this final record.
Cas
471-67-0
Herb
HBIN037926HBIN002090
Npass
NPC150878NPC61535
Tcmid
3376916018
Tcmsp
MOL005403
Sym Map
SMIT07168
Pub Chem
954871712306152
Tcmbank
TCMBANKIN011616TCMBANKIN059635
Etcm Ingredient
oleanane
Itcmdb Generated
ITX-INGREDIENT-7768A6CD401E
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H52/c1-25(2)16-17-27(5)18-19-29(7)21(22(27)20-25)10-11-24-28(6)14-9-13-26(3,4)23(28)12-15-30(24,29)8/h21-24H,9-20H2,1-8H3/t21-,22+,23+,24-,27-,28+,29-,30-/m1/s1
Mol Wt
412.7460000000003
Cas Id
471-67-0
Smiles
CC1(CCC2(CCC3(C(C2C1)CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C)C
Mol Log P
9.278
Version
v1,v2
In Ch Ikey
VCNKUCWWHVTTBY-KQCVGMHHSA-N
Ob Score
6.6907226.6907222276.691
Suppress
0
Num Hdonors
0
Drug Likeness
0.372
Num Hacceptors
0
Isomeric Smiles
C[C@@]12CC[C@@]3([C@@H]([C@@H]1CC(CC2)(C)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C
Molecule Weight
412.82
Canonical Smiles
CC1(CCC2(CCC3(C(C2C1)CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C)C
Herb Alias Names
471-67-018beta(H)-OLEANANECB9Y4447CPUNII-CB9Y4447CP18.BETA.(H)-OLEANANECHEBI:36481DTXSID00872582(4aS,6aR,6aR,6bR,8aR,12aS,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene(4AR-(4A.ALPHA.,6A.BETA.,6B.ALPHA.,8A.BETA.,12A.ALPHA.,12B.BETA.,14A.ALPHA.,14B.ALPHA.))-DOCOSAHYDRO-2,2,4A,6A,6B,9,9,12A-OCTAMETHYLPICENE
Molecular Weight
412.410
Molecular Weight
412.73
Molecular Formula
C30H52
Molecular Formula
C30H52
Molecular Formula
C30H52
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.577
Quantitative Estimate Of Drug Likeness（Qed）
0.372